(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C18H25ClN2O3S — CID 38997736

IUPAC(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(N2C(=O)CN(CCC(C)C)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl
InChIInChI=1S/C18H25ClN2O3S/c1-12(2)6-7-20-9-18(22)21(14-5-4-13(3)15(19)8-14)17-11-25(23,24)10-16(17)20/h4-5,8,12,16-17H,6-7,9-11H2,1-3H3/t16-,17+/m0/s1
InChIKeyXVLXAGPOSBRMGG-DLBZAZTESA-N
MW384.93 g/mol
LogP2.51
Rot. Bonds4

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

(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 38997736) has the molecular formula C18H25ClN2O3S and a molecular weight of 384.93 g/mol. Its IUPAC name is (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID38997736
Molecular FormulaC18H25ClN2O3S
Molecular Weight384.93 g/mol
Exact Mass384.13
IUPAC Name(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(N2C(=O)CN(CCC(C)C)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl
InChIInChI=1S/C18H25ClN2O3S/c1-12(2)6-7-20-9-18(22)21(14-5-4-13(3)15(19)8-14)17-11-25(23,24)10-16(17)20/h4-5,8,12,16-17H,6-7,9-11H2,1-3H3/t16-,17+/m0/s1
InChIKeyXVLXAGPOSBRMGG-DLBZAZTESA-N
XLogP2.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-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 (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 38997736) is (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is Cc1ccc(N2C(=O)CN(CCC(C)C)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl.
What is the InChIKey of (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is XVLXAGPOSBRMGG-DLBZAZTESA-N. The full InChI is InChI=1S/C18H25ClN2O3S/c1-12(2)6-7-20-9-18(22)21(14-5-4-13(3)15(19)8-14)17-11-25(23,24)10-16(17)20/h4-5,8,12,16-17H,6-7,9-11H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 384.93 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 38997736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).