기본 정보
- CAS
380585-75-1- 표준 SMILES
C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC(C(C)C)OC3- InChIKey
PXSCLSQDJPNZKS-UHFFFAOYSA-N- 분자식
- C23H26N2O2S2
- 평균 분자량
- 426.6 g/mol
- 단동위원소 질량
- 426.14357042
이름 및 식별자
- 우선 이름
- 3-(2-methylphenyl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-6-(propan-2-yl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- IUPAC
- 4-(2-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
- 영어명
- 6-isopropyl-3-(2-methylphenyl)-2-[(2-methyl-2-propenyl)thio]-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
- 분자식
- C23H26N2O2S2
- 분자량
- 426.59
이름 및 동의어
3-(2-methylphenyl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-6-(propan-2-yl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-oneSTK283440AKOS003593955AKOS022062676AJ-292/413422843-(2-methylphenyl)-2-(2-methylprop-2-enylsulfanyl)-6-propan-2-yl-6,8-dihydro-5H-pyrano[2,3]thieno[2,4-b]pyrimidin-4-one380585-75-14-(2-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one6-isopropyl-2-((2-methylallyl)thio)-3-(o-tolyl)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one6-isopropyl-3-(2-methylphenyl)-2-[(2-methyl-2-propenyl)thio]-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one4H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,8-tetrahydro-6-(1-methylethyl)-3-(2-methylphenyl)-2-[(2-methyl-2-propen-1-yl)thio]-
데이터베이스 식별자
- CAS
380585-75-1
물성
구조 계산 물성
- XLogP
- 6.1
- 극성 표면적
- 95.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 680
물리화학적 성질
- 끓는 점
- 591.3 · 591.3±60.0 °C(Predicted)
- 밀도
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -0.18 · -0.18±0.40(Predicted)
화학 및 산업
공급사3 곳
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