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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Related Compounds

CID 58762337
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CID 58762393
CID 58762393
CID 58762735
CID 58762735
CID 91074545
CID 91074545
CID 91174771
CID 91174771
CID 91299972
CID 91299972
CID 172836522
CID 172836522
CID 54689557
CID 54689557
CID 54689583
CID 54689583
CID 125645402
CID 125645402
CID 58387099
CID 58387099
CID 58387102
CID 58387102

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).