AN-648/40740483
기본 정보
- CAS
6343-56-2- 표준 SMILES
COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c(C)c1- InChIKey
WBPKFJVMESQLIW-UHFFFAOYSA-N- 분자식
- C22H23N3O4S
- 평균 분자량
- 425.5 g/mol
- 단동위원소 질량
- 425.1409274
이름 및 식별자
- 우선 이름
- AN-648/40740483
- IUPAC
- methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
이름 및 동의어
6343-56-2DTXSID40359847AN-648/40740483RefChem:319505DTXCID10310900ZINC681113methyl 4-{3-[(1,3-dimethyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoateMETHYL 4-{3-[(1,3-DIMETHYL-4,6-DIOXO-2-SULFANYLIDENE-1,3-DIAZINAN-5-YLIDENE)METHYL]-2,5-DIMETHYL-1H-PYRROL-1-YL}-3-METHYLBENZOATEChemDiv1_006922methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoateHMS606K14MFCD02608692
이름 더 보기
STK187958ZINC00681113AKOS001647795ZINC000000681113CC1=CC(=C(N1C2=C(C=C(C=C2)C(=O)OC)C)C)C=C3C(=O)N(C(=S)N(C3=O)C)CMETHYL4(3((13DIMETHYL46DIOXO2SULFANYLIDENE13DIAZINAN5YLIDENE)METHYL)25DIMETHYLPYRROL1YL)3METHYLBENZOATEMETHYL4(3((13DIMETHYL46DIOXO2THIOXOTETRAHYDRO5(2H)PYRIMIDINYLIDENE)METHYL)25DIMETHYL1HPYRROL1YL)3METHYLBENZOATEMETHYL4(3((13DIMETHYL46DIOXO2THIOXOTETRAHYDROPYRIMIDIN5(2H)YLIDENE)METHYL)25DIMETHYL1HPYRROL1YL)3METHYLBENZOATE
데이터베이스 식별자
- CAS
6343-56-2- PubChem CID
- 1018594
- DTXSID
DTXSID40359847
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 104 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 756
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…