6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione

C27H29ClN2O4S — CID 91270822

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ccc(C)cc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C27H29ClN2O4S/c1-16-7-9-20-21(13-16)30-26(29-20)35-24-22(31)15-27(34-25(24)32,18-5-3-4-6-18)12-11-17-8-10-23(33-2)19(28)14-17/h7-10,13-14,18,24H,3-6,11-12,15H2,1-2H3,(H,29,30)
InChIKeyUYBKDRHAVKPZMJ-UHFFFAOYSA-N
MW513.06 g/mol
LogP6.07
Rot. Bonds7

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione (PubChem CID 91270822) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
PubChem CID91270822
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ccc(C)cc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C27H29ClN2O4S/c1-16-7-9-20-21(13-16)30-26(29-20)35-24-22(31)15-27(34-25(24)32,18-5-3-4-6-18)12-11-17-8-10-23(33-2)19(28)14-17/h7-10,13-14,18,24H,3-6,11-12,15H2,1-2H3,(H,29,30)
InChIKeyUYBKDRHAVKPZMJ-UHFFFAOYSA-N
XLogP6.07
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-Benzyloxy-3-fluoro-phenyl)-6-chloro-1H-benzimidazol-2-ylsulfanyl]-acetic acid tert-butyl ester
CID 58387185
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
CID 58762337
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
CID 58762393
5-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
CID 58762735
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-[[2-[2-(5-chloro-2,4-dimethoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carboxylic acid
CID 54689557
5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
CID 54689583
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione (CID 91270822) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ccc(C)cc4[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione?
The InChIKey is UYBKDRHAVKPZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-16-7-9-20-21(13-16)30-26(29-20)35-24-22(31)15-27(34-25(24)32,18-5-3-4-6-18)12-11-17-8-10-23(33-2)19(28)14-17/h7-10,13-14,18,24H,3-6,11-12,15H2,1-2H3,(H,29,30).
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 513.06 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91270822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).