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

C19H18Cl2N2O3S — CID 22424392

IUPAC3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccc(N2C(=O)N(Cc3ccc(Cl)cc3)C3CS(=O)(=O)CC32)cc1Cl
InChIInChI=1S/C19H18Cl2N2O3S/c1-12-2-7-15(8-16(12)21)23-18-11-27(25,26)10-17(18)22(19(23)24)9-13-3-5-14(20)6-4-13/h2-8,17-18H,9-11H2,1H3
InChIKeyBBLUQDPOZWNJTF-UHFFFAOYSA-N
MW425.34 g/mol
LogP3.91
Rot. Bonds3

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

3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 22424392) has the molecular formula C19H18Cl2N2O3S and a molecular weight of 425.34 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID22424392
Molecular FormulaC19H18Cl2N2O3S
Molecular Weight425.34 g/mol
Exact Mass424.04
IUPAC Name3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccc(N2C(=O)N(Cc3ccc(Cl)cc3)C3CS(=O)(=O)CC32)cc1Cl
InChIInChI=1S/C19H18Cl2N2O3S/c1-12-2-7-15(8-16(12)21)23-18-11-27(25,26)10-17(18)22(19(23)24)9-13-3-5-14(20)6-4-13/h2-8,17-18H,9-11H2,1H3
InChIKeyBBLUQDPOZWNJTF-UHFFFAOYSA-N
XLogP3.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 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) is 3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1ccc(N2C(=O)N(Cc3ccc(Cl)cc3)C3CS(=O)(=O)CC32)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is BBLUQDPOZWNJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3S/c1-12-2-7-15(8-16(12)21)23-18-11-27(25,26)10-17(18)22(19(23)24)9-13-3-5-14(20)6-4-13/h2-8,17-18H,9-11H2,1H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 425.34 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 22424392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).