기본 정보
- CAS
315696-40-3- 표준 SMILES
C=CCn1c(SCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)nc2sc3c(c2c1=O)CCCC3- InChIKey
NSOVGPUWCNUQJX-UHFFFAOYSA-N- 분자식
- C28H26F3N3O2S2
- 평균 분자량
- 557.7 g/mol
이름 및 식별자
- 우선 이름
- 3-allyl-2-[(2-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-oxoethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
- IUPAC
- 2-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- 영어명
- 3-allyl-2-[(2-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-oxoethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
- 분자식
- C28H26F3N3O2S2
- 분자량
- 557.65
이름 및 동의어
3-allyl-2-[(2-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-oxoethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-oneNSOVGPUWCNUQJX-UHFFFAOYSA-NAF-399/15335299AKOS0010533402-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-oneST50051111Z202162582-(2-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl}-2-oxoethylthio)-3 -prop-2-enyl-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one3-allyl-2-[(2-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-oxoethyl)thio]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 2-[[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-2-oxoethyl]thio]-5,6,7,8-tetrahydro-3-(2-propen-1-yl)-
데이터베이스 식별자
- CAS
315696-40-3
물성
구조 계산 물성
- XLogP
- 7.2
- 극성 표면적
- 108 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 960
물리화학적 성질
- 끓는 점
- 706.8 · 706.8±70.0 °C(Predicted)
- 밀도
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -2.35 · -2.35±0.20(Predicted)
화학 및 산업
공급사3 곳
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