기본 정보
- CAS
379238-72-9- 표준 SMILES
CCOC(=O)c1c(NC(=O)CSc2ncnc3sc(C)c(C)c23)sc2c1CCCCC2- InChIKey
AZUVJRIJCGHPFL-UHFFFAOYSA-N- 분자식
- C22H25N3O3S3
- 평균 분자량
- 475.7 g/mol
- 단동위원소 질량
- 475.10580519
이름 및 식별자
- 우선 이름
- ethyl 2-({[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- IUPAC
- ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- 영어명
- ethyl 2-({[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- 분자식
- C22H25N3O3S3
- 분자량
- 475.65
이름 및 동의어
ethyl 2-({[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateAKOS001054703ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateUPCMLD0ENAT0513-5929:001ST50050053AF-399/40923344Z56882603ethyl 2-[2-(5,6-dimethylthiopheno[3,2-e]pyrimidin-4-ylthio)acetylamino]-4,5,6, 7,8-pentahydrocyclohepta[2,1-b]thiophene-3-carboxylateethyl 2-{2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamido}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-[[2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)thio]acetyl]amino]-5,6,7,8-tetrahydro-, ethyl ester
데이터베이스 식별자
- CAS
379238-72-9- PubChem CID
- 1587473
물성
구조 계산 물성
- XLogP
- 6.6
- 극성 표면적
- 163 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 655
물리화학적 성질
- 끓는 점
- 720 · 720.0±60.0 °C(Predicted)
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.07 · 12.07±0.20(Predicted)
화학 및 산업
공급사2 곳
OTAVA-BB[email protected]
SPECS[email protected]
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