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

C28H31ClN2O5S — CID 58762319

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
SMILESCCOc1ccc2nc(SC3=C(O)CC(CCc4ccc(OC)c(Cl)c4)(C4CCCC4)OC3=O)[nH]c2c1
InChIInChI=1S/C28H31ClN2O5S/c1-3-35-19-9-10-21-22(15-19)31-27(30-21)37-25-23(32)16-28(36-26(25)33,18-6-4-5-7-18)13-12-17-8-11-24(34-2)20(29)14-17/h8-11,14-15,18,32H,3-7,12-13,16H2,1-2H3,(H,30,31)
InChIKeyOPPIEPHXFLBPIJ-UHFFFAOYSA-N
MW543.09 g/mol
LogP6.99
Rot. Bonds9

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762319) has the molecular formula C28H31ClN2O5S and a molecular weight of 543.09 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762319
Molecular FormulaC28H31ClN2O5S
Molecular Weight543.09 g/mol
Exact Mass542.16
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
SMILESCCOc1ccc2nc(SC3=C(O)CC(CCc4ccc(OC)c(Cl)c4)(C4CCCC4)OC3=O)[nH]c2c1
InChIInChI=1S/C28H31ClN2O5S/c1-3-35-19-9-10-21-22(15-19)31-27(30-21)37-25-23(32)16-28(36-26(25)33,18-6-4-5-7-18)13-12-17-8-11-24(34-2)20(29)14-17/h8-11,14-15,18,32H,3-7,12-13,16H2,1-2H3,(H,30,31)
InChIKeyOPPIEPHXFLBPIJ-UHFFFAOYSA-N
XLogP6.99
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.09
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 10600858
CID 10600858
CID 164626737
CID 164626737
CID 19086736
CID 19086736
CID 57435265
CID 57435265
CID 58017477
CID 58017477
CID 58762337
CID 58762337
CID 58762393
CID 58762393
CID 58762735
CID 58762735
CID 69806775
CID 69806775
CID 89433720
CID 89433720
CID 144286155
CID 144286155
CID 172836522
CID 172836522

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one (CID 58762319) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one is CCOc1ccc2nc(SC3=C(O)CC(CCc4ccc(OC)c(Cl)c4)(C4CCCC4)OC3=O)[nH]c2c1.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is OPPIEPHXFLBPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O5S/c1-3-35-19-9-10-21-22(15-19)31-27(30-21)37-25-23(32)16-28(36-26(25)33,18-6-4-5-7-18)13-12-17-8-11-24(34-2)20(29)14-17/h8-11,14-15,18,32H,3-7,12-13,16H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 543.09 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 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-5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).