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

C29H32ClFN2O4S — CID 58762437

IUPAC5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1F
InChIInChI=1S/C29H32ClFN2O4S/c1-17(2)36-25-11-8-18(14-21(25)31)12-13-29(19-6-4-5-7-19)16-24(34)26(27(35)37-29)38-28-32-22-15-20(30)9-10-23(22)33(28)3/h8-11,14-15,17,19,34H,4-7,12-13,16H2,1-3H3
InChIKeyAJCIYNAFFZTPPT-UHFFFAOYSA-N
MW559.10 g/mol
LogP7.52
Rot. Bonds8

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

5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762437) has the molecular formula C29H32ClFN2O4S and a molecular weight of 559.10 g/mol. Its IUPAC name is 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762437
Molecular FormulaC29H32ClFN2O4S
Molecular Weight559.10 g/mol
Exact Mass558.18
IUPAC Name5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1F
InChIInChI=1S/C29H32ClFN2O4S/c1-17(2)36-25-11-8-18(14-21(25)31)12-13-29(19-6-4-5-7-19)16-24(34)26(27(35)37-29)38-28-32-22-15-20(30)9-10-23(22)33(28)3/h8-11,14-15,17,19,34H,4-7,12-13,16H2,1-3H3
InChIKeyAJCIYNAFFZTPPT-UHFFFAOYSA-N
XLogP7.52
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.10
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762437) is 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is CC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1F.
What is the InChIKey of 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is AJCIYNAFFZTPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O4S/c1-17(2)36-25-11-8-18(14-21(25)31)12-13-29(19-6-4-5-7-19)16-24(34)26(27(35)37-29)38-28-32-22-15-20(30)9-10-23(22)33(28)3/h8-11,14-15,17,19,34H,4-7,12-13,16H2,1-3H3.
What are the key properties of 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 559.10 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).