6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione

C32H31ClN2O4S — CID 90953688

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ccccc4n3-c3ccccc3)C(=O)O2)cc1Cl
InChIInChI=1S/C32H31ClN2O4S/c1-38-28-16-15-21(19-24(28)33)17-18-32(22-9-5-6-10-22)20-27(36)29(30(37)39-32)40-31-34-25-13-7-8-14-26(25)35(31)23-11-3-2-4-12-23/h2-4,7-8,11-16,19,22,29H,5-6,9-10,17-18,20H2,1H3
InChIKeyWWIRFCPAELSFRR-UHFFFAOYSA-N
MW575.13 g/mol
LogP7.23
Rot. Bonds8

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione (PubChem CID 90953688) has the molecular formula C32H31ClN2O4S and a molecular weight of 575.13 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione
PubChem CID90953688
Molecular FormulaC32H31ClN2O4S
Molecular Weight575.13 g/mol
Exact Mass574.17
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ccccc4n3-c3ccccc3)C(=O)O2)cc1Cl
InChIInChI=1S/C32H31ClN2O4S/c1-38-28-16-15-21(19-24(28)33)17-18-32(22-9-5-6-10-22)20-27(36)29(30(37)39-32)40-31-34-25-13-7-8-14-26(25)35(31)23-11-3-2-4-12-23/h2-4,7-8,11-16,19,22,29H,5-6,9-10,17-18,20H2,1H3
InChIKeyWWIRFCPAELSFRR-UHFFFAOYSA-N
XLogP7.23
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.13
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-Chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
CID 11353770
3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 91074545
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
CID 91174771
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione
CID 91299972
3-(5-Chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
CID 91398157
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione
CID 11249793
3-(5-Chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 11342172
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione
CID 11387617
6-[2-(3-Chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyl-3-[(1-methylbenzimidazol-2-yl)methyl]oxane-2,4-dione
CID 49871227
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one
CID 58762221
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one
CID 58762529
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
CID 58762539

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione (CID 90953688) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ccccc4n3-c3ccccc3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione?
The InChIKey is WWIRFCPAELSFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN2O4S/c1-38-28-16-15-21(19-24(28)33)17-18-32(22-9-5-6-10-22)20-27(36)29(30(37)39-32)40-31-34-25-13-7-8-14-26(25)35(31)23-11-3-2-4-12-23/h2-4,7-8,11-16,19,22,29H,5-6,9-10,17-18,20H2,1H3.
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione has a molecular weight of 575.13 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione is sourced from PubChem (CID 90953688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).