2-(1,3-Benzodioxol-5-ylmethylsulfanyl)-7-methyl-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
기본 정보
- CAS
375362-80-4- 표준 SMILES
C=C(C)Cn1c(SCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCC(C)C3- InChIKey
KVVDLBFCGSPPLS-UHFFFAOYSA-N- 분자식
- C23H24N2O3S2
- 평균 분자량
- 440.6 g/mol
이름 및 식별자
- 우선 이름
- 2-(1,3-Benzodioxol-5-ylmethylsulfanyl)-7-methyl-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- IUPAC
- 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-7-methyl-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- 영어명
- 2-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-7-methyl-3-(2-methyl-2-propenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
- 분자식
- C23H24N2O3S2
- 분자량
- 440.58
이름 및 동의어
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-7-methyl-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one2-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-7-methyl-3-(2-methyl-2-propenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-oneOprea1_008461STK829947AKOS005612685AJ-292/407065612-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-7-methyl-3-(2-methylallyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one2-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-7-methyl-3-(2-methylprop-2-en-1-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one375362-80-4[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 2-[(1,3-benzodioxol-5-ylmethyl)thio]-5,6,7,8-tetrahydro-7-methyl-3-(2-methyl-2-propen-1-yl)-
데이터베이스 식별자
- CAS
375362-80-4
물성
구조 계산 물성
- XLogP
- 6.1
- 극성 표면적
- 105 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 729
물리화학적 성질
- 끓는 점
- 623.8 · 623.8±65.0 °C(Predicted)
- 밀도
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -2.26 · -2.26±0.40(Predicted)
관련 반응
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