(3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C19H19ClN2O3S — CID 7223489

IUPAC(3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccc(N2C(=O)N(c3ccccc3C)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
InChIInChI=1S/C19H19ClN2O3S/c1-12-7-8-14(9-15(12)20)21-17-10-26(24,25)11-18(17)22(19(21)23)16-6-4-3-5-13(16)2/h3-9,17-18H,10-11H2,1-2H3/t17-,18-/m0/s1
InChIKeyMMIUQXPPPICGSU-ROUUACIJSA-N
MW390.89 g/mol
LogP3.57
Rot. Bonds2

About (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

(3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 7223489) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID7223489
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name(3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccc(N2C(=O)N(c3ccccc3C)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
InChIInChI=1S/C19H19ClN2O3S/c1-12-7-8-14(9-15(12)20)21-17-10-26(24,25)11-18(17)22(19(21)23)16-6-4-3-5-13(16)2/h3-9,17-18H,10-11H2,1-2H3/t17-,18-/m0/s1
InChIKeyMMIUQXPPPICGSU-ROUUACIJSA-N
XLogP3.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.57
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

1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749605
(3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7221045
(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196350
(3aS,6aS)-3-(2-chlorophenyl)-1-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223324
(3aR,6aR)-3-(2-methylphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1306264
(3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223307
(3aR,6aS)-1-(4-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1322412
(3aS,6aS)-1-(3-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7824730
(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)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 27307817
3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18880297
(3aR,6aR)-1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196356

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 7223489) is (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1ccc(N2C(=O)N(c3ccccc3C)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl.
What is the InChIKey of (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is MMIUQXPPPICGSU-ROUUACIJSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-12-7-8-14(9-15(12)20)21-17-10-26(24,25)11-18(17)22(19(21)23)16-6-4-3-5-13(16)2/h3-9,17-18H,10-11H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 390.89 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 7223489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).