6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione

C27H28Cl2N2O4S — CID 11249793

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C27H28Cl2N2O4S/c1-31-21-9-8-18(28)14-20(21)30-26(31)36-24-22(32)15-27(35-25(24)33,17-5-3-4-6-17)12-11-16-7-10-23(34-2)19(29)13-16/h7-10,13-14,17,24H,3-6,11-12,15H2,1-2H3
InChIKeyOJMSKEOAXYDPDI-UHFFFAOYSA-N
MW547.50 g/mol
LogP6.43
Rot. Bonds7

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione (PubChem CID 11249793) has the molecular formula C27H28Cl2N2O4S and a molecular weight of 547.50 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione
PubChem CID11249793
Molecular FormulaC27H28Cl2N2O4S
Molecular Weight547.50 g/mol
Exact Mass546.11
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C27H28Cl2N2O4S/c1-31-21-9-8-18(28)14-20(21)30-26(31)36-24-22(32)15-27(35-25(24)33,17-5-3-4-6-17)12-11-16-7-10-23(34-2)19(29)13-16/h7-10,13-14,17,24H,3-6,11-12,15H2,1-2H3
InChIKeyOJMSKEOAXYDPDI-UHFFFAOYSA-N
XLogP6.43
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
3-[(5-Chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
CID 91443340
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
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[(5-chloro-1-methyl-1H-benzimidazol-2-yl)methyl]-6-cyclopentyl-4-hydroxy-5,6-dihydro-2H-pyran-2-one
CID 58762281
5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
CID 58762366

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione (CID 11249793) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione?
The InChIKey is OJMSKEOAXYDPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O4S/c1-31-21-9-8-18(28)14-20(21)30-26(31)36-24-22(32)15-27(35-25(24)33,17-5-3-4-6-17)12-11-16-7-10-23(34-2)19(29)13-16/h7-10,13-14,17,24H,3-6,11-12,15H2,1-2H3.
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione has a molecular weight of 547.50 g/mol, XLogP of 6.43, 7 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]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione is sourced from PubChem (CID 11249793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).