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

C28H30Cl2N2O5S — CID 11387617

IUPAC6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C28H30Cl2N2O5S/c1-32-21-9-8-18(29)13-20(21)31-27(32)38-25-22(33)15-28(37-26(25)34,17-6-4-5-7-17)11-10-16-12-19(30)24(36-3)14-23(16)35-2/h8-9,12-14,17,25H,4-7,10-11,15H2,1-3H3
InChIKeyRQCKVSPVRGLTEV-UHFFFAOYSA-N
MW577.53 g/mol
LogP6.44
Rot. Bonds8

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

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione (PubChem CID 11387617) has the molecular formula C28H30Cl2N2O5S and a molecular weight of 577.53 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione
PubChem CID11387617
Molecular FormulaC28H30Cl2N2O5S
Molecular Weight577.53 g/mol
Exact Mass576.13
IUPAC Name6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C28H30Cl2N2O5S/c1-32-21-9-8-18(29)13-20(21)31-27(32)38-25-22(33)15-28(37-26(25)34,17-6-4-5-7-17)11-10-16-12-19(30)24(36-3)14-23(16)35-2/h8-9,12-14,17,25H,4-7,10-11,15H2,1-3H3
InChIKeyRQCKVSPVRGLTEV-UHFFFAOYSA-N
XLogP6.44
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.53
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid
CID 10053816
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-(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-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
CID 58762431
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-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione?
The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione (CID 11387617) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione.
What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione?
The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione?
The InChIKey is RQCKVSPVRGLTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O5S/c1-32-21-9-8-18(29)13-20(21)31-27(32)38-25-22(33)15-28(37-26(25)34,17-6-4-5-7-17)11-10-16-12-19(30)24(36-3)14-23(16)35-2/h8-9,12-14,17,25H,4-7,10-11,15H2,1-3H3.
What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione?
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione has a molecular weight of 577.53 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione is sourced from PubChem (CID 11387617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).