기본 정보
- CAS
494219-03-3- 표준 SMILES
CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCC(CC)C2- InChIKey
BTMIFNNSXMLMQG-UHFFFAOYSA-N- 분자식
- C25H27BrN4O3S2
- 평균 분자량
- 575.5 g/mol
- 단동위원소 질량
- 574.0708
이름 및 식별자
- 우선 이름
- ethyl 2-{[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}amino)carbothioyl]amino}-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- ethyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 영어명
- ethyl 2-{[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}amino)carbothioyl]amino}-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 분자식
- C25H27BrN4O3S2
- 분자량
- 575.54088
이름 및 동의어
ethyl 2-{[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}amino)carbothioyl]amino}-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateAK-968/41024999STK317680AKOS003928308ethyl 2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate494219-03-3ethyl 2-(3-(4-((4-bromo-1H-pyrazol-1-yl)methyl)benzoyl)thioureido)-6-ethyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateethyl 2-[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}carbamothioyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-{[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]phenyl}carbonyl)carbamothioyl]amino}-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
데이터베이스 식별자
- CAS
494219-03-3- PubChem CID
- 4462090
물성
구조 계산 물성
- XLogP
- 6.6
- 극성 표면적
- 146 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 767
화학 및 산업
공급사1 곳
SPECS[email protected]
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