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

C19H19ClN2O4S — CID 7221045

IUPAC(3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1ccccc1N1C(=O)N(c2ccc(C)c(Cl)c2)[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C19H19ClN2O4S/c1-12-7-8-13(9-14(12)20)21-16-10-27(24,25)11-17(16)22(19(21)23)15-5-3-4-6-18(15)26-2/h3-9,16-17H,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyRTQBKCNQXHHLSI-IRXDYDNUSA-N
MW406.89 g/mol
LogP3.27
Rot. Bonds3

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

(3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 7221045) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-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-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID7221045
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name(3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1ccccc1N1C(=O)N(c2ccc(C)c(Cl)c2)[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C19H19ClN2O4S/c1-12-7-8-13(9-14(12)20)21-16-10-27(24,25)11-17(16)22(19(21)23)15-5-3-4-6-18(15)26-2/h3-9,16-17H,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyRTQBKCNQXHHLSI-IRXDYDNUSA-N
XLogP3.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
1-(3-chloro-4-methylphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749605
(3aS,6aS)-3-(2-methoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223339
(3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223347
(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
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4750076
1-(4-bromophenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749566
(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
(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,6aR)-3-(2-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1236070
(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)-1-(4-chlorophenyl)-3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196347

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-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-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 7221045) is (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is COc1ccccc1N1C(=O)N(c2ccc(C)c(Cl)c2)[C@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is RTQBKCNQXHHLSI-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-12-7-8-13(9-14(12)20)21-16-10-27(24,25)11-17(16)22(19(21)23)15-5-3-4-6-18(15)26-2/h3-9,16-17H,10-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 406.89 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 7221045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).