기본 정보
- CAS
330833-97-1- 표준 SMILES
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C3CC3)c3ccccc32)S1- InChIKey
HMBWBWVQCQYRGF-UHFFFAOYSA-N- 분자식
- C22H21NO5S3
- 평균 분자량
- 475.6 g/mol
- 단동위원소 질량
- 475.05818629
이름 및 식별자
- 우선 이름
- Dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- IUPAC
- dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- 영어명
- dimethyl 2-(1-(cyclopropylcarbonyl)-2,2-dimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate
- 분자식
- C22H21NO5S3
- 분자량
- 475.6
이름 및 동의어
330833-97-1dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylateMLS000525785SMR0001162592-(1-Cyclopropanecarbonyl-2,2-dimethyl-3-thioxo-2,3-dihydro-1H-quinolin-4-ylidene)-[1,3]dithiole-4,5-dicarboxylic acid dimethyl esterDimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidene-2,3-dihydroquinolin-4(1H)-ylidene]-2H-1,3-dithiole-4,5-dicarboxylateSR-01000450107CDS1_003093CID 3127088ChemDiv1_022869MLS002535867DivK1c_004133
이름 더 보기
dimethyl 2-[1-(cyclopropylcarbonyl)-2,2-dimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene]-1,3-dithiole-4,5-dicarboxylatedimethyl 2-(1-(cyclopropylcarbonyl)-2,2-dimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate1,3-Dithiole-4,5-dicarboxylic acid, 2-[1-(cyclopropylcarbonyl)-2,3-dihydro-2,2-dimethyl-3-thioxo-4(1H)-quinolinylidene]-, 4,5-dimethyl ester
CHEMBL1341906BDBM34661cid_3127088HMS651P11DTXSID201331301HMS2486H12STK064989AKOS000619425
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 156 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 888
실험 및 물리화학적 성질
Solubility11.2 [ug/mL] (The mean of the results at pH 7.4)
물리화학적 성질
- 끓는 점
- 624.5 · 624.5±65.0 °C(Predicted)
- 밀도
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -1.9 · -1.90±0.40(Predicted)
화학 및 산업
공급사4 곳
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