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

C20H21ClN2O3S — CID 75543265

IUPAC1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1cccc(N2C(=O)CN(Cc3ccccc3Cl)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C20H21ClN2O3S/c1-14-5-4-7-16(9-14)23-19-13-27(25,26)12-18(19)22(11-20(23)24)10-15-6-2-3-8-17(15)21/h2-9,18-19H,10-13H2,1H3
InChIKeyKQFJTTLOHBAHCA-UHFFFAOYSA-N
MW404.92 g/mol
LogP2.66
Rot. Bonds3

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

1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 75543265) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID75543265
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1cccc(N2C(=O)CN(Cc3ccccc3Cl)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C20H21ClN2O3S/c1-14-5-4-7-16(9-14)23-19-13-27(25,26)12-18(19)22(11-20(23)24)10-15-6-2-3-8-17(15)21/h2-9,18-19H,10-13H2,1H3
InChIKeyKQFJTTLOHBAHCA-UHFFFAOYSA-N
XLogP2.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,7aR)-4-(3-chlorophenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42346692
(4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 51491827
(4aS,7aS)-4-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100886861
4-(3,5-dimethylphenyl)-1-[(3-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 75543455
(3aS,6aR)-3-(2-chlorophenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1304403
(3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7246087
(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
(4aS,7aS)-1-benzyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332956
(4aS,7aR)-1-benzyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332948
4-(3,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 75543459
(4aR,7aR)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 9124762
1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 164663473

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 75543265) is 1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is Cc1cccc(N2C(=O)CN(Cc3ccccc3Cl)C3CS(=O)(=O)CC32)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is KQFJTTLOHBAHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-14-5-4-7-16(9-14)23-19-13-27(25,26)12-18(19)22(11-20(23)24)10-15-6-2-3-8-17(15)21/h2-9,18-19H,10-13H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 404.92 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 75543265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).