기본 정보
- CAS
374693-97-7- 표준 SMILES
CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC(C)C4)c1C- InChIKey
WHNKSFAKBGTPBX-UHFFFAOYSA-N- 분자식
- C28H29N3O4S2
- 평균 분자량
- 535.7 g/mol
이름 및 식별자
- 우선 이름
- ethyl 2,4-dimethyl-5-[2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
- IUPAC
- ethyl 2,4-dimethyl-5-[2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
- 영어명
- ethyl 2,4-dimethyl-5-{[(7-methyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}-1H-pyrrole-3-carboxylate
- 분자식
- C28H29N3O4S2
- 분자량
- 535.68
이름 및 동의어
ethyl 2,4-dimethyl-5-{[(7-methyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}-1H-pyrrole-3-carboxylateOprea1_827615AKOS001055284AKOS016073486ethyl 2,4-dimethyl-5-[2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylateUPCMLD0ENAT0513-5789:001ST50049934AF-399/15392122Z13960471ethyl 2,4-dimethyl-5-[2-(7-methyl-4-oxo-3-phenyl(3,5,6,7,8-pentahydrobenzo[b]t hiopheno[2,3-d]pyrimidin-2-ylthio))acetyl]pyrrole-3-carboxylateethyl 2,4-dimethyl-5-{[(7-methyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)thio]acetyl}-1H-pyrrole-3-carboxylate1H-Pyrrole-3-carboxylic acid, 5-[2-[(3,4,5,6,7,8-hexahydro-7-methyl-4-oxo-3-phenyl[1]benzothieno[2,3-d]pyrimidin-2-yl)thio]acetyl]-2,4-dimethyl-, ethyl ester
데이터베이스 식별자
- CAS
374693-97-7
물성
구조 계산 물성
- XLogP
- 6.6
- 극성 표면적
- 145 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 923
물리화학적 성질
- 끓는 점
- 770.5 · 770.5±70.0 °C(Predicted)
- 밀도
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.32 · 14.32±0.50(Predicted)
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