(3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C20H21ClN2O3S — CID 7246087

IUPAC(3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1cc(C)cc(N2C(=O)N(Cc3ccccc3Cl)[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C20H21ClN2O3S/c1-13-7-14(2)9-16(8-13)23-19-12-27(25,26)11-18(19)22(20(23)24)10-15-5-3-4-6-17(15)21/h3-9,18-19H,10-12H2,1-2H3/t18-,19+/m0/s1
InChIKeyKXPGHTCLUHPMNI-RBUKOAKNSA-N
MW404.92 g/mol
LogP3.56
Rot. Bonds3

About (3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

(3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 7246087) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is (3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID7246087
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name(3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1cc(C)cc(N2C(=O)N(Cc3ccccc3Cl)[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C20H21ClN2O3S/c1-13-7-14(2)9-16(8-13)23-19-12-27(25,26)11-18(19)22(20(23)24)10-15-5-3-4-6-17(15)21/h3-9,18-19H,10-12H2,1-2H3/t18-,19+/m0/s1
InChIKeyKXPGHTCLUHPMNI-RBUKOAKNSA-N
XLogP3.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aS)-3-(3,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40660533
(3aS,6aR)-1-(2-chlorophenyl)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 27307817
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40817598
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
4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile
CID 18591473
1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18592705
(3aR,6aR)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40660564
3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 20936723
(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
(3aS,6aS)-1-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 92707423
3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 22424392
(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40660574

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (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) is (3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1cc(C)cc(N2C(=O)N(Cc3ccccc3Cl)[C@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of (3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is KXPGHTCLUHPMNI-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-13-7-14(2)9-16(8-13)23-19-12-27(25,26)11-18(19)22(20(23)24)10-15-5-3-4-6-17(15)21/h3-9,18-19H,10-12H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 404.92 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 7246087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).