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

C31H36ClFN2O4S — CID 58762376

IUPAC5-(5-chloro-1-propan-2-ylbenzimidazol-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)C)C(=O)O2)cc1F
InChIInChI=1S/C31H36ClFN2O4S/c1-18(2)35-25-11-10-22(32)16-24(25)34-30(35)40-28-26(36)17-31(39-29(28)37,21-7-5-6-8-21)14-13-20-9-12-27(23(33)15-20)38-19(3)4/h9-12,15-16,18-19,21,36H,5-8,13-14,17H2,1-4H3
InChIKeyQWFLNOZZQZRZEC-UHFFFAOYSA-N
MW587.16 g/mol
LogP8.57
Rot. Bonds9

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

5-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762376) has the molecular formula C31H36ClFN2O4S and a molecular weight of 587.16 g/mol. Its IUPAC name is 5-(5-chloro-1-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762376
Molecular FormulaC31H36ClFN2O4S
Molecular Weight587.16 g/mol
Exact Mass586.21
IUPAC Name5-(5-chloro-1-propan-2-ylbenzimidazol-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)C)C(=O)O2)cc1F
InChIInChI=1S/C31H36ClFN2O4S/c1-18(2)35-25-11-10-22(32)16-24(25)34-30(35)40-28-26(36)17-31(39-29(28)37,21-7-5-6-8-21)14-13-20-9-12-27(23(33)15-20)38-19(3)4/h9-12,15-16,18-19,21,36H,5-8,13-14,17H2,1-4H3
InChIKeyQWFLNOZZQZRZEC-UHFFFAOYSA-N
XLogP8.57
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.16
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762376) is 5-(5-chloro-1-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-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)C)C(=O)O2)cc1F.
What is the InChIKey of 5-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is QWFLNOZZQZRZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN2O4S/c1-18(2)35-25-11-10-22(32)16-24(25)34-30(35)40-28-26(36)17-31(39-29(28)37,21-7-5-6-8-21)14-13-20-9-12-27(23(33)15-20)38-19(3)4/h9-12,15-16,18-19,21,36H,5-8,13-14,17H2,1-4H3.
What are the key properties of 5-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
5-(5-chloro-1-propan-2-ylbenzimidazol-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 587.16 g/mol, XLogP of 8.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1-propan-2-ylbenzimidazol-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 58762376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).