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

C19H19ClN2O3S — CID 18888011

IUPAC1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCc1ccccc1N1C(=O)N(c2ccc(Cl)cc2)C2CS(=O)(=O)CC21
InChIInChI=1S/C19H19ClN2O3S/c1-2-13-5-3-4-6-16(13)22-18-12-26(24,25)11-17(18)21(19(22)23)15-9-7-14(20)8-10-15/h3-10,17-18H,2,11-12H2,1H3
InChIKeyFINLKDWNLLPEKA-UHFFFAOYSA-N
MW390.89 g/mol
LogP3.51
Rot. Bonds3

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

1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 18888011) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID18888011
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCc1ccccc1N1C(=O)N(c2ccc(Cl)cc2)C2CS(=O)(=O)CC21
InChIInChI=1S/C19H19ClN2O3S/c1-2-13-5-3-4-6-16(13)22-18-12-26(24,25)11-17(18)21(19(22)23)15-9-7-14(20)8-10-15/h3-10,17-18H,2,11-12H2,1H3
InChIKeyFINLKDWNLLPEKA-UHFFFAOYSA-N
XLogP3.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.51
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 1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 18888011) is 1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CCc1ccccc1N1C(=O)N(c2ccc(Cl)cc2)C2CS(=O)(=O)CC21.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is FINLKDWNLLPEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-2-13-5-3-4-6-16(13)22-18-12-26(24,25)11-17(18)21(19(22)23)15-9-7-14(20)8-10-15/h3-10,17-18H,2,11-12H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
1-(4-chlorophenyl)-3-(2-ethylphenyl)-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 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 18888011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).