기본 정보
- CAS
351161-21-2- 표준 SMILES
CCOC(=O)c1c(NC(=S)NCCc2ccccc2)sc2c1CC(C)(C)OC2- InChIKey
ZCOUAMGWHCBKSC-UHFFFAOYSA-N- 분자식
- C21H26N2O3S2
- 평균 분자량
- 418.6 g/mol
- 단동위원소 질량
- 418.13848504
이름 및 식별자
- 우선 이름
- ethyl 5,5-dimethyl-2-({[(2-phenylethyl)amino]carbothioyl}amino)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
- IUPAC
- ethyl 5,5-dimethyl-2-(2-phenylethylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
- 영어명
- ethyl 5,5-dimethyl-2-({[(2-phenylethyl)amino]carbothioyl}amino)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
- 분자식
- C21H26N2O3S2
- 분자량
- 418.57
이름 및 동의어
ethyl 5,5-dimethyl-2-({[(2-phenylethyl)amino]carbothioyl}amino)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate351161-21-2ethyl 5,5-dimethyl-2-{[(2-phenylethyl)carbamothioyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylateETHYL 5,5-DIMETHYL-2-{[(2-PHENYLETHYL)CARBAMOTHIOYL]AMINO}-4H,7H-THIENO[2,3-C]PYRAN-3-CARBOXYLATECBMicro_017967ChemDiv1_023230Oprea1_064272CHEMBL592126HMS652P20CCG-14341STK830009AKOS000549574
이름 더 보기
5H-Thieno[2,3-c]pyran-3-carboxylic acid, 4,7-dihydro-5,5-dimethyl-2-[[[(2-phenylethyl)amino]thioxomethyl]amino]-, ethyl ester
BIM-0017960.P001ST45131302ST50263664AJ-292/15365012SR-01000454602SR-01000454602-1ethyl 5,5-dimethyl-2-(2-phenylethylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylateethyl 5,5-dimethyl-2-(3-phenethylthioureido)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 120 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 552
물리화학적 성질
- 끓는 점
- 571.3 · 571.3±60.0 °C(Predicted)
- 밀도
- 1.243 · 1.243±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.01 · 12.01±0.40(Predicted)
화학 및 산업
공급사2 곳
Interbioscreen Ltd.[email protected]
SPECS[email protected]
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