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

C18H16Cl2N2O3S — CID 9196350

IUPAC(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccc(N2C(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
InChIInChI=1S/C18H16Cl2N2O3S/c1-11-2-5-14(8-15(11)20)22-17-10-26(24,25)9-16(17)21(18(22)23)13-6-3-12(19)4-7-13/h2-8,16-17H,9-10H2,1H3/t16-,17+/m1/s1
InChIKeyZFDYASVHOPUBIC-SJORKVTESA-N
MW411.31 g/mol
LogP3.91
Rot. Bonds2

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

(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 9196350) has the molecular formula C18H16Cl2N2O3S and a molecular weight of 411.31 g/mol. Its IUPAC name is (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID9196350
Molecular FormulaC18H16Cl2N2O3S
Molecular Weight411.31 g/mol
Exact Mass410.03
IUPAC Name(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccc(N2C(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
InChIInChI=1S/C18H16Cl2N2O3S/c1-11-2-5-14(8-15(11)20)22-17-10-26(24,25)9-16(17)21(18(22)23)13-6-3-12(19)4-7-13/h2-8,16-17H,9-10H2,1H3/t16-,17+/m1/s1
InChIKeyZFDYASVHOPUBIC-SJORKVTESA-N
XLogP3.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 53.91
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

(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
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
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-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223489
(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-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40660574
(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-(4-chlorophenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1250976
(3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1302370
(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
(3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223290
1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18888011

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (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) is (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1ccc(N2C(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl.
What is the InChIKey of (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is ZFDYASVHOPUBIC-SJORKVTESA-N. The full InChI is InChI=1S/C18H16Cl2N2O3S/c1-11-2-5-14(8-15(11)20)22-17-10-26(24,25)9-16(17)21(18(22)23)13-6-3-12(19)4-7-13/h2-8,16-17H,9-10H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 411.31 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 9196350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).