기본 정보
- CAS
361993-79-5- 표준 SMILES
CCC1(C)Cc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccc(OC)cc4)c(=O)c23)CO1- InChIKey
YPBYPRKCVPUEQA-UHFFFAOYSA-N- 분자식
- C27H25ClN2O4S2
- 평균 분자량
- 541.1 g/mol
- 단동위원소 질량
- 540.0944273
이름 및 식별자
- 우선 이름
- 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-6-ethyl-3-(4-methoxyphenyl)-6-methyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- IUPAC
- 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
- 영어명
- 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-6-ethyl-3-(4-methoxyphenyl)-6-methyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- 분자식
- C27H25ClN2O4S2
- 분자량
- 541.08
이름 및 동의어
2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-6-ethyl-3-(4-methoxyphenyl)-6-methyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-oneSTK722726AKOS001617759AKOS021992994ST51039843AJ-292/14559301SR-01000448564SR-01000448564-12-((2-(4-chlorophenyl)-2-oxoethyl)thio)-6-ethyl-3-(4-methoxyphenyl)-6-methyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one2-[2-(4-chlorophenyl)-2-oxoethylthio]-6-ethyl-3-(4-methoxyphenyl)-6-methyl-3,5 ,6-trihydro-8H-pyrimidino[5',4'-4,5]thiopheno[2,3-c]pyran-4-one5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one4H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one, 2-[[2-(4-chlorophenyl)-2-oxoethyl]thio]-6-ethyl-3,5,6,8-tetrahydro-3-(4-methoxyphenyl)-6-methyl-
데이터베이스 식별자
- CAS
361993-79-5- PubChem CID
- 3758074
물성
구조 계산 물성
- XLogP
- 6.3
- 극성 표면적
- 122 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 859
물리화학적 성질
- 끓는 점
- 729.4 · 729.4±70.0 °C(Predicted)
- 밀도
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -0.16 · -0.16±0.40(Predicted)
화학 및 산업
공급사3 곳
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…