Ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
기본 정보
- CAS
333425-74-4- 표준 SMILES
CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc(C)c1C- InChIKey
ZYUDQMPHIVGWNC-UHFFFAOYSA-N- 분자식
- C22H20F3N3O3S2
- 평균 분자량
- 495.5 g/mol
이름 및 식별자
- 우선 이름
- Ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
- IUPAC
- ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate
- 영어명
- ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
- 분자식
- C22H20F3N3O3S2
- 분자량
- 495.54
이름 및 동의어
ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylateCHEMBL1475278HMS1806E03AKOS000554286NCGC00101989-01ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylateST50267398AN-329/42567008ETHYL 4,5-DIMETHYL-2-(2-{[4-PHENYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]SULFANYL}ACETAMIDO)THIOPHENE-3-CARBOXYLATEethyl 4,5-dimethyl-2-{2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-ylthio]acetyl amino}thiophene-3-carboxylate3-Thiophenecarboxylic acid, 4,5-dimethyl-2-[[2-[[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]thio]acetyl]amino]-, ethyl ester
데이터베이스 식별자
- CAS
333425-74-4- ChEMBL
CHEMBL1475278
물성
구조 계산 물성
- XLogP
- 6.1
- 극성 표면적
- 135 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 679
물리화학적 성질
- 끓는 점
- 636.4 · 636.4±55.0 °C(Predicted)
- 밀도
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.74 · 11.74±0.70(Predicted)
관련 반응
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