[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone

C17H21N3O5S — CID 72899606

IUPAC[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCN(CCO)[C@@H]4CS(=O)(=O)C[C@@H]43)cc2o1
InChIInChI=1S/C17H21N3O5S/c1-11-18-13-3-2-12(8-16(13)25-11)17(22)20-5-4-19(6-7-21)14-9-26(23,24)10-15(14)20/h2-3,8,14-15,21H,4-7,9-10H2,1H3/t14-,15+/m1/s1
InChIKeyZGIJLVSIHXUUDH-CABCVRRESA-N
MW379.44 g/mol
LogP0.05
Rot. Bonds3

About [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone

[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone (PubChem CID 72899606) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
PubChem CID72899606
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCN(CCO)[C@@H]4CS(=O)(=O)C[C@@H]43)cc2o1
InChIInChI=1S/C17H21N3O5S/c1-11-18-13-3-2-12(8-16(13)25-11)17(22)20-5-4-19(6-7-21)14-9-26(23,24)10-15(14)20/h2-3,8,14-15,21H,4-7,9-10H2,1H3/t14-,15+/m1/s1
InChIKeyZGIJLVSIHXUUDH-CABCVRRESA-N
XLogP0.05
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone (CID 72899606) is [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone is Cc1nc2ccc(C(=O)N3CCN(CCO)[C@@H]4CS(=O)(=O)C[C@@H]43)cc2o1.
What is the InChIKey of [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The InChIKey is ZGIJLVSIHXUUDH-CABCVRRESA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-11-18-13-3-2-12(8-16(13)25-11)17(22)20-5-4-19(6-7-21)14-9-26(23,24)10-15(14)20/h2-3,8,14-15,21H,4-7,9-10H2,1H3/t14-,15+/m1/s1.
What are the key properties of [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone has a molecular weight of 379.44 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 72899606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).