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

C27H29ClN2O4S — CID 58762282

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4c(C)cccc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C27H29ClN2O4S/c1-16-6-5-9-20-23(16)30-26(29-20)35-24-21(31)15-27(34-25(24)32,18-7-3-4-8-18)13-12-17-10-11-22(33-2)19(28)14-17/h5-6,9-11,14,18,31H,3-4,7-8,12-13,15H2,1-2H3,(H,29,30)
InChIKeyBCUJKEGDASTTJW-UHFFFAOYSA-N
MW513.06 g/mol
LogP6.90
Rot. Bonds7

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58762282) 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-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-3H-pyran-6-one
PubChem CID58762282
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4c(C)cccc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C27H29ClN2O4S/c1-16-6-5-9-20-23(16)30-26(29-20)35-24-21(31)15-27(34-25(24)32,18-7-3-4-8-18)13-12-17-10-11-22(33-2)19(28)14-17/h5-6,9-11,14,18,31H,3-4,7-8,12-13,15H2,1-2H3,(H,29,30)
InChIKeyBCUJKEGDASTTJW-UHFFFAOYSA-N
XLogP6.90
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-3H-pyran-6-one (CID 58762282) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1H-benzimidazol-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-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4c(C)cccc4[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-3H-pyran-6-one?
The InChIKey is BCUJKEGDASTTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-16-6-5-9-20-23(16)30-26(29-20)35-24-21(31)15-27(34-25(24)32,18-7-3-4-8-18)13-12-17-10-11-22(33-2)19(28)14-17/h5-6,9-11,14,18,31H,3-4,7-8,12-13,15H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 513.06 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58762282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).