4-(4-methoxyphenyl)-7,7-dimethyl-1-sulfanyl-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
기본 정보
- CAS
5916-72-3- 표준 SMILES
COc1ccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)COC(C)(C)C4)cc1- InChIKey
NPERKAIJTVDRHO-UHFFFAOYSA-N- 분자식
- C19H18N4O3S2
- 평균 분자량
- 414.5 g/mol
- 단동위원소 질량
- 414.0820328
이름 및 식별자
- 우선 이름
- 4-(4-methoxyphenyl)-7,7-dimethyl-1-sulfanyl-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
- IUPAC
- 7-(4-methoxyphenyl)-12,12-dimethyl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
이름 및 동의어
ZINC55638005916-72-34-(4-methoxyphenyl)-7,7-dimethyl-1-sulfanyl-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one4-(4-Methoxyphenyl)-7,7-dimethyl-1-sulfanylidene-2,4,6,9-tetrahydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-oneAC1LQRZECBMicro_015835DTXSID90362023MFCD01561949STK046836AKOS000547294AKOS003593143BIM-0015857.P001
이름 더 보기
ZINC000005563800AB00100720-01COc1ccc(cc1)n1c(=O)c2c3CC(C)(C)OCc3sc2n2c1nnc2SCC1(CC2=C(CO1)SC3=C2C(=O)N(C4=NNC(=S)N34)C5=CC=C(C=C5)OC)C1-mercapto-4-(4-methoxyphenyl)-7,7-dimethyl-6,7-dihydro-4H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(9H)-one1-mercapto-4-(4-methoxyphenyl)-7,7-dimethyl-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one1mercapto4(4methoxyphenyl)77dimethyl67dihydro4Hpyrano(4345)thieno(32e)(124)triazolo(43a)pyrimidin5(9H)one4(4methoxyphenyl)77dimethyl1sulfanyl69dihydro7Hpyrano(4345)thieno(32e)(124)triazolo(43a)pyrimidin5(4H)one
데이터베이스 식별자
- CAS
5916-72-3
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 127 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 722
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