기본 정보
- CAS
347363-77-3- 표준 SMILES
CCOC(=O)CSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1- InChIKey
KRIAFXNLEVDUIO-UHFFFAOYSA-N- 분자식
- C22H18ClF3N2O4S2
- 평균 분자량
- 531 g/mol
- 단동위원소 질량
- 530.0348616
이름 및 식별자
- 우선 이름
- Ethyl {[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate
- IUPAC
- ethyl 2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
- 영어명
- ethyl {[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate
- 분자식
- C22H18ClF3N2O4S2
- 분자량
- 530.9675296
이름 및 동의어
ethyl {[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetateAKOS000550762AKOS016876808ethyl 2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetateST050420AG-690/13706571Z56789878ethyl {[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetateethyl 2-[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(2-thienylcarbonyl)-6-(trifluo romethyl)-2-1,4,5,6-tetrahydropyridylthio]acetate
데이터베이스 식별자
- CAS
347363-77-3- PubChem CID
- 3130914
물성
구조 계산 물성
- XLogP
- 5.7
- 극성 표면적
- 153 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 878
화학 및 산업
공급사1 곳
SPECS[email protected]
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