기본 정보
- CAS
303177-08-4- 표준 SMILES
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)C(C)C)c3ccc(OCC)cc32)S1- InChIKey
NTKRQEYZDKMARH-UHFFFAOYSA-N- 분자식
- C26H31NO6S3
- 평균 분자량
- 549.7 g/mol
- 단동위원소 질량
- 549.13135123
이름 및 식별자
- 우선 이름
- Diethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- IUPAC
- diethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- 영어명
- diethyl 2-(6-ethoxy-1-isobutyryl-2,2-dimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate
- 분자식
- C26H31NO6S3
- 분자량
- 549.72
이름 및 동의어
303177-08-4ZINC6631055diethyl 2-(6-ethoxy-1-isobutyryl-2,2-dimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylateZINC06631055diethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylateMFCD00658038STK007621AKOS000616307ZINC000006631055ST50222430AG-690/36007008CCOC1=CC2=C(C=C1)N(C(C(=S)C2=C3SC(=C(S3)C(=O)OCC)C(=O)OCC)(C)C)C(=O)C(C)C
이름 더 보기
1,3-Dithiole-4,5-dicarboxylic acid, 2-[6-ethoxy-2,3-dihydro-2,2-dimethyl-1-(2-methyl-1-oxopropyl)-3-thioxo-4(1H)-quinolinylidene]-, 4,5-diethyl ester
CCOc1ccc2c(c1)C(=C1SC(=C(S1)C(=O)OCC)C(=O)OCC)C(=S)C(N2C(=O)C(C)C)(C)Cdiethyl 2-(6-ethoxy-1-isobutyryl-2,2-dimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylateDIETHYL2(6ETHOXY1ISOBUTYRYL22DIMETHYL3THIOXO23DIHYDRO4(1H)QUINOLINYLIDENE)13DITHIOLE45DICARBOXYLATEdiethyl2(6ethoxy1isobutyryl22dimethyl3thioxo23dihydroquinolin4(1H)ylidene)13dithiole45dicarboxylateDIETHYL2(6ETHOXY22DIMETHYL1(2METHYLPROPANOYL)3SULFANYLIDENEQUINOLIN4YLIDENE)13DITHIOLE45DICARBOXYLATEDIETHYL2(6ETHOXY22DIMETHYL1(2METHYLPROPANOYL)3THIOXO23DIHYDROQUINOLIN4(1H)YLIDENE)13DITHIOLE45DICARBOXYLATEethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-methylpropanoyl)-3-thioxo(4-1,2-dihydroqui nolylidene)]-5-(ethoxycarbonyl)-1,3-dithiolene-4-carboxylateETHYL2(6ETHOXY22DIMETHYL1(2METHYLPROPANOYL)3THIOXO(412DIHYDROQUINOLYLIDENE))5(ETHOXYCARBONYL)13DITHIOLENE4CARBOXYLATE
물성
구조 계산 물성
- XLogP
- 5.5
- 극성 표면적
- 165 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 954
물리화학적 성질
- 끓는 점
- 675.2 · 675.2±65.0 °C(Predicted)
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -1.09 · -1.09±0.40(Predicted)
화학 및 산업
공급사3 곳
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