5-[[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
기본 정보
- CAS
443298-32-6- 표준 SMILES
Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc2c(c1)OCO2- InChIKey
LBPJNDQXYKHHOI-UHFFFAOYSA-N- 분자식
- C18H15N3O4S
- 평균 분자량
- 369.4 g/mol
이름 및 식별자
- 우선 이름
- 5-[[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
- IUPAC
- 5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
- 영어명
- 5-{[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
- 분자식
- C18H15N3O4S
- 분자량
- 369.39
이름 및 동의어
443298-32-6MLS0005886035-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione5-{[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedioneSMR0002199655-(1-Benzo[1,3]dioxol-5-yl-2,5-dimethyl-1H-pyrrol-3-ylmethylene)-2-thioxo-dihydro-pyrimidine-4,6-dioneCID 987999cid_987999CHEMBL1597146BDBM51069HMS2545B12STL050186
이름 더 보기
4,6(1H,5H)-Pyrimidinedione, 5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]dihydro-2-thioxo-
ZINC04443544AKOS003256521AKOS005703155AO-081/40799940(5E)-5-{[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-6-hydroxy-2-sulfanylpyrimidin-4(5H)-one5-((1-(benzo[d][1,3]dioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-3-pyrrolyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-pyrrol-3-yl]methylene]-2-thioxo-hexahydropyrimidine-4,6-quinone
데이터베이스 식별자
- CAS
443298-32-6- ChEMBL
CHEMBL1597146
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 114 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 645
물리화학적 성질
- 밀도
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 5.28 · 5.28±0.20(Predicted)
관련 반응
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