7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one

C17H22N4O4S — CID 133121361

IUPAC7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESCCN1CCN(C(=O)c2ccc3c(c2)NC(=O)CN3)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H22N4O4S/c1-2-20-5-6-21(15-10-26(24,25)9-14(15)20)17(23)11-3-4-12-13(7-11)19-16(22)8-18-12/h3-4,7,14-15,18H,2,5-6,8-10H2,1H3,(H,19,22)/t14-,15+/m0/s1
InChIKeyBOIUSUZHNKPMKW-LSDHHAIUSA-N
MW378.45 g/mol
LogP-0.01
Rot. Bonds2

About 7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one

7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 133121361) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID133121361
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESCCN1CCN(C(=O)c2ccc3c(c2)NC(=O)CN3)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H22N4O4S/c1-2-20-5-6-21(15-10-26(24,25)9-14(15)20)17(23)11-3-4-12-13(7-11)19-16(22)8-18-12/h3-4,7,14-15,18H,2,5-6,8-10H2,1H3,(H,19,22)/t14-,15+/m0/s1
InChIKeyBOIUSUZHNKPMKW-LSDHHAIUSA-N
XLogP-0.01
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one with MolForge

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Related Compounds

2H-benzotriazol-5-yl-(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78081320
[(4aR,7aS)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2H-benzotriazol-5-yl)methanone
CID 70752901
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 70762788
4-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2H-isoquinolin-1-one
CID 133121834
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 70741985
[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 70721677
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone
CID 133110937
[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 133115782
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methoxy-4-pyridinyl)methanone
CID 133133757
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 133109381
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone
CID 70781204
4-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]benzonitrile
CID 70733057

Frequently Asked Questions

What is the IUPAC name of 7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (CID 133121361) is 7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is CCN1CCN(C(=O)c2ccc3c(c2)NC(=O)CN3)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is BOIUSUZHNKPMKW-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-2-20-5-6-21(15-10-26(24,25)9-14(15)20)17(23)11-3-4-12-13(7-11)19-16(22)8-18-12/h3-4,7,14-15,18H,2,5-6,8-10H2,1H3,(H,19,22)/t14-,15+/m0/s1.
What are the key properties of 7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 378.45 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 133121361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).