1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one

C15H22N4O3S — CID 70740509

IUPAC1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCN(Cc2ncc[nH]2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H22N4O3S/c1-11(2)7-15(20)19-6-5-18(8-14-16-3-4-17-14)12-9-23(21,22)10-13(12)19/h3-4,7,12-13H,5-6,8-10H2,1-2H3,(H,16,17)/t12-,13+/m1/s1
InChIKeyWKBCTSPEXQVLIS-OLZOCXBDSA-N
MW338.43 g/mol
LogP0.19
Rot. Bonds3

About 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one

1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one (PubChem CID 70740509) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one
PubChem CID70740509
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCN(Cc2ncc[nH]2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H22N4O3S/c1-11(2)7-15(20)19-6-5-18(8-14-16-3-4-17-14)12-9-23(21,22)10-13(12)19/h3-4,7,12-13H,5-6,8-10H2,1-2H3,(H,16,17)/t12-,13+/m1/s1
InChIKeyWKBCTSPEXQVLIS-OLZOCXBDSA-N
XLogP0.19
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 72838823
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 133130610
[(4aS,7aR)-1-(1H-benzimidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 70728207
1-[(4aS,7aR)-1-[(3-fluoro-5-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 70757336
(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70761639
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 133135182
[(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
(4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70723088
1-[(4aR,7aS)-1-[(3-methylquinoxalin-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 133123428
1-[(4aS,7aR)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 70759837
1-[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one
CID 133128074

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one (CID 70740509) is 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CCN(Cc2ncc[nH]2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one?
The InChIKey is WKBCTSPEXQVLIS-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-11(2)7-15(20)19-6-5-18(8-14-16-3-4-17-14)12-9-23(21,22)10-13(12)19/h3-4,7,12-13H,5-6,8-10H2,1-2H3,(H,16,17)/t12-,13+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one?
1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one has a molecular weight of 338.43 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 70740509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).