(4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C17H17ClN2O4S — CID 42346874

IUPAC(4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(Cc2ccco2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O4S/c18-12-3-5-13(6-4-12)20-16-11-25(22,23)10-15(16)19(9-17(20)21)8-14-2-1-7-24-14/h1-7,15-16H,8-11H2/t15-,16+/m1/s1
InChIKeyALIXIVVRRVIBHT-CVEARBPZSA-N
MW380.85 g/mol
LogP1.95
Rot. Bonds3

About (4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

(4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 42346874) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is (4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID42346874
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Name(4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(Cc2ccco2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O4S/c18-12-3-5-13(6-4-12)20-16-11-25(22,23)10-15(16)19(9-17(20)21)8-14-2-1-7-24-14/h1-7,15-16H,8-11H2/t15-,16+/m1/s1
InChIKeyALIXIVVRRVIBHT-CVEARBPZSA-N
XLogP1.95
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 42346874) is (4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is O=C1CN(Cc2ccco2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1.
What is the InChIKey of (4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is ALIXIVVRRVIBHT-CVEARBPZSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c18-12-3-5-13(6-4-12)20-16-11-25(22,23)10-15(16)19(9-17(20)21)8-14-2-1-7-24-14/h1-7,15-16H,8-11H2/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 380.85 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 42346874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).