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

C26H27ClN2O4S — CID 54689583

IUPAC5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccccc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H27ClN2O4S/c1-32-22-11-10-16(14-18(22)27)12-13-26(17-6-2-3-7-17)15-21(30)23(24(31)33-26)34-25-28-19-8-4-5-9-20(19)29-25/h4-5,8-11,14,17,30H,2-3,6-7,12-13,15H2,1H3,(H,28,29)
InChIKeyJFLZTRSGMIJHEP-UHFFFAOYSA-N
MW499.03 g/mol
LogP6.60
Rot. Bonds7

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

5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (PubChem CID 54689583) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
PubChem CID54689583
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC Name5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccccc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H27ClN2O4S/c1-32-22-11-10-16(14-18(22)27)12-13-26(17-6-2-3-7-17)15-21(30)23(24(31)33-26)34-25-28-19-8-4-5-9-20(19)29-25/h4-5,8-11,14,17,30H,2-3,6-7,12-13,15H2,1H3,(H,28,29)
InChIKeyJFLZTRSGMIJHEP-UHFFFAOYSA-N
XLogP6.60
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (CID 54689583) is 5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccccc4[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The InChIKey is JFLZTRSGMIJHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-32-22-11-10-16(14-18(22)27)12-13-26(17-6-2-3-7-17)15-21(30)23(24(31)33-26)34-25-28-19-8-4-5-9-20(19)29-25/h4-5,8-11,14,17,30H,2-3,6-7,12-13,15H2,1H3,(H,28,29).
What are the key properties of 5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 499.03 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 54689583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).