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

C21H23ClN2O3S — CID 38997678

IUPAC(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(CN2CC(=O)N(c3ccc(C)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C21H23ClN2O3S/c1-14-3-6-16(7-4-14)10-23-11-21(25)24(17-8-5-15(2)18(22)9-17)20-13-28(26,27)12-19(20)23/h3-9,19-20H,10-13H2,1-2H3/t19-,20+/m0/s1
InChIKeyUGIQFBPLGRJXRK-VQTJNVASSA-N
MW418.95 g/mol
LogP2.97
Rot. Bonds3

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

(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 38997678) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID38997678
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(CN2CC(=O)N(c3ccc(C)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C21H23ClN2O3S/c1-14-3-6-16(7-4-14)10-23-11-21(25)24(17-8-5-15(2)18(22)9-17)20-13-28(26,27)12-19(20)23/h3-9,19-20H,10-13H2,1-2H3/t19-,20+/m0/s1
InChIKeyUGIQFBPLGRJXRK-VQTJNVASSA-N
XLogP2.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 38997678) is (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is Cc1ccc(CN2CC(=O)N(c3ccc(C)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is UGIQFBPLGRJXRK-VQTJNVASSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-14-3-6-16(7-4-14)10-23-11-21(25)24(17-8-5-15(2)18(22)9-17)20-13-28(26,27)12-19(20)23/h3-9,19-20H,10-13H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 418.95 g/mol, XLogP of 2.97, 3 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-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 38997678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).