기본 정보
- CAS
331416-92-3- 표준 SMILES
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3ccc(OC)cc32)S1- InChIKey
VNKLDQCSJGTELH-UHFFFAOYSA-N- 분자식
- C21H18F3NO6S3
- 평균 분자량
- 533.6 g/mol
- 단동위원소 질량
- 533.0248353
이름 및 식별자
- 우선 이름
- Dimethyl 2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- IUPAC
- dimethyl 2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- 영어명
- dimethyl 2-(6-methoxy-2,2-dimethyl-3-thioxo-1-(trifluoroacetyl)-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylate
- 분자식
- C21H18F3NO6S3
- 분자량
- 533.56
이름 및 동의어
331416-92-3ZINC8387360dimethyl 2-(6-methoxy-2,2-dimethyl-3-thioxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylatedimethyl 2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylateMFCD00689682STK086271ZINC08387360AKOS000616487ZINC000008387360EU-0011594ST50226522AG-690/10005039
이름 더 보기
1,3-Dithiole-4,5-dicarboxylic acid, 2-[2,3-dihydro-6-methoxy-2,2-dimethyl-3-thioxo-1-(2,2,2-trifluoroacetyl)-4(1H)-quinolinylidene]-, 4,5-dimethyl ester
SR-01000493189SR-01000493189-1CC1(C(=S)C(=C2SC(=C(S2)C(=O)OC)C(=O)OC)C3=C(N1C(=O)C(F)(F)F)C=CC(=C3)OC)CCOc1ccc2c(c1)C(=C1SC(=C(S1)C(=O)OC)C(=O)OC)C(=S)C(N2C(=O)C(F)(F)F)(C)Cdimethyl 2-(6-methoxy-2,2-dimethyl-3-thioxo-1-(trifluoroacetyl)-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylatedimethyl 2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(trifluoroacetyl)-2,3-dihydroquinolin-4(1H)-ylidene]-2H-1,3-dithiole-4,5-dicarboxylateDIMETHYL2(6METHOXY22DIMETHYL3SULFANYLIDENE1(222TRIFLUOROACETYL)QUINOLIN4YLIDENE)13DITHIOLE45DICARBOXYLATEdimethyl2(6methoxy22dimethyl3thioxo1(222trifluoroacetyl)23dihydroquinolin4(1H)ylidene)13dithiole45dicarboxylate
물성
구조 계산 물성
- XLogP
- 4.5
- 극성 표면적
- 165 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 961
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