ethyl 2-{[({[2-(3-isopropoxyphenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
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기본 정보
- CAS
445237-78-5- 표준 SMILES
CCOC(=O)c1c(NC(=S)NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)sc2c1CCCCC2- InChIKey
PALKKXYDPYLUMW-UHFFFAOYSA-N- 분자식
- C32H33N3O4S2
- 평균 분자량
- 587.8 g/mol
- 단동위원소 질량
- 587.19124889
이름 및 식별자
- 우선 이름
- ethyl 2-{[({[2-(3-isopropoxyphenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- IUPAC
- ethyl 2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- 영어명
- ethyl 2-{[({[2-(3-isopropoxyphenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- 분자식
- C32H33N3O4S2
- 분자량
- 587.75
이름 및 동의어
ethyl 2-{[({[2-(3-isopropoxyphenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateAK-968/41024622STL174316AKOS003796224ethyl 2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate445237-78-5ethyl 2-(3-(2-(3-isopropoxyphenyl)quinoline-4-carbonyl)thioureido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateethyl 2-{[({2-[3-(propan-2-yloxy)phenyl]quinolin-4-yl}carbonyl)carbamothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateethyl 2-{[(2-{3-[(propan-2-yl)oxy]phenyl}quinoline-4-carbonyl)carbamothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate4H-Cyclohepta[b]thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-[[[[[2-[3-(1-methylethoxy)phenyl]-4-quinolinyl]carbonyl]amino]thioxomethyl]amino]-, ethyl ester
데이터베이스 식별자
- CAS
물성
구조 계산 물성보충 중
- XLogP
- 8.2
- 극성 표면적
- 150 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 919
물리화학적 성질
- 밀도
- 1.285 · 1.285±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 6.51 · 6.51±0.70(Predicted)
관련 반응
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