기본 정보
- CAS
315682-59-8- 표준 SMILES
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)nc2scc(-c3ccccc3)c2c1=O- InChIKey
XMTSAEURKYXZMO-UHFFFAOYSA-N- 분자식
- C29H29N3O4S3
- 평균 분자량
- 579.8 g/mol
- 단동위원소 질량
- 579.13201994
이름 및 식별자
- 우선 이름
- ethyl 2-({[(3-allyl-4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- IUPAC
- ethyl 2-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- 영어명
- ethyl 2-({[(3-allyl-4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- 분자식
- C29H29N3O4S3
- 분자량
- 579.75326
이름 및 동의어
ethyl 2-({[(3-allyl-4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateOprea1_121565AKOS001056329ethyl 2-[[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateST50050606AF-399/15128441SR-01000474019SR-01000474019-1Z56810168ethyl 2-({[(3-allyl-4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateethyl 2-(2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateethyl 2-[2-(4-oxo-5-phenyl-3-prop-2-enyl-3-hydrothiopheno[2,3-d]pyrimidin-2-yl thio)acetylamino]-4,5,6,7,8-pentahydrocyclohepta[2,1-b]thiophene-3-carboxylate
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- 7.6
- 극성 표면적
- 170 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 956
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