2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one

C27H29ClN2O4S — CID 58762221

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C27H29ClN2O4S/c1-30-21-10-6-5-9-20(21)29-26(30)35-24-22(31)16-27(34-25(24)32,18-7-3-4-8-18)14-13-17-11-12-23(33-2)19(28)15-17/h5-6,9-12,15,18,31H,3-4,7-8,13-14,16H2,1-2H3
InChIKeyFBHRKTJFWWNYAA-UHFFFAOYSA-N
MW513.06 g/mol
LogP6.61
Rot. Bonds7

About 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one (PubChem CID 58762221) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one
PubChem CID58762221
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C27H29ClN2O4S/c1-30-21-10-6-5-9-20(21)29-26(30)35-24-22(31)16-27(34-25(24)32,18-7-3-4-8-18)14-13-17-11-12-23(33-2)19(28)15-17/h5-6,9-12,15,18,31H,3-4,7-8,13-14,16H2,1-2H3
InChIKeyFBHRKTJFWWNYAA-UHFFFAOYSA-N
XLogP6.61
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one (CID 58762221) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccccc4n3C)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one?
The InChIKey is FBHRKTJFWWNYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-30-21-10-6-5-9-20(21)29-26(30)35-24-22(31)16-27(34-25(24)32,18-7-3-4-8-18)14-13-17-11-12-23(33-2)19(28)15-17/h5-6,9-12,15,18,31H,3-4,7-8,13-14,16H2,1-2H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one has a molecular weight of 513.06 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one is sourced from PubChem (CID 58762221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).