기본 정보
- CAS
325693-48-9- 표준 SMILES
C=CCn1c(SCc2ccc(C(=O)OC)cc2)nc2sc(C)c(C)c2c1=O- InChIKey
FZEZMLHSQXUFFK-UHFFFAOYSA-N- 분자식
- C20H20N2O3S2
- 평균 분자량
- 400.5 g/mol
- 단동위원소 질량
- 400.09153485
이름 및 식별자
- 우선 이름
- Methyl 4-[(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
- IUPAC
- methyl 4-[(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
- 영어명
- methyl 4-{[(3-allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]methyl}benzoate
- 분자식
- C20H20N2O3S2
- 분자량
- 400.51
이름 및 동의어
325693-48-9methyl 4-[(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoatemethyl 4-({[5,6-dimethyl-4-oxo-3-(prop-2-en-1-yl)-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]sulfanyl}methyl)benzoatemethyl 4-{[(3-allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio]methyl}benzoatemethyl 4-(((3-allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)methyl)benzoatemethyl 4-[(5,6-dimethyl-4-oxo-3-prop-2-enyl-3-hydrothiopheno[2,3-d]pyrimidin-2 -ylthio)methyl]benzoateCBMicro_045681ChemDiv1_004638Oprea1_529051Oprea1_690422HMS600C18HMS3428I12
이름 더 보기
methyl 4-{[(3-allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]methyl}benzoateBenzoic acid, 4-[[[3,4-dihydro-5,6-dimethyl-4-oxo-3-(2-propen-1-yl)thieno[2,3-d]pyrimidin-2-yl]thio]methyl]-, methyl ester
CCG-17113SBB083692STL079603AKOS000531484BIM-0045444.P001ST50032154AF-399/14425125SR-01000442001
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 616
물리화학적 성질
- 끓는 점
- 580.2 · 580.2±60.0 °C(Predicted)
- 밀도
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -2.01 · -2.01±0.20(Predicted)
화학 및 산업
공급사1 곳
济南思考化学有限公司0531-0000 · [email protected]
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