5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one

C31H32ClN3O4S — CID 58762436

IUPAC5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1noc(C)c1-c1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1
InChIInChI=1S/C31H32ClN3O4S/c1-18-27(19(2)39-34-18)21-10-8-20(9-11-21)14-15-31(22-6-4-5-7-22)17-26(36)28(29(37)38-31)40-30-33-24-16-23(32)12-13-25(24)35(30)3/h8-13,16,22,36H,4-7,14-15,17H2,1-3H3
InChIKeyHIPPMFZMIQGHLP-UHFFFAOYSA-N
MW578.13 g/mol
LogP7.87
Rot. Bonds7

About 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one

5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762436) has the molecular formula C31H32ClN3O4S and a molecular weight of 578.13 g/mol. Its IUPAC name is 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762436
Molecular FormulaC31H32ClN3O4S
Molecular Weight578.13 g/mol
Exact Mass577.18
IUPAC Name5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCc1noc(C)c1-c1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1
InChIInChI=1S/C31H32ClN3O4S/c1-18-27(19(2)39-34-18)21-10-8-20(9-11-21)14-15-31(22-6-4-5-7-22)17-26(36)28(29(37)38-31)40-30-33-24-16-23(32)12-13-25(24)35(30)3/h8-13,16,22,36H,4-7,14-15,17H2,1-3H3
InChIKeyHIPPMFZMIQGHLP-UHFFFAOYSA-N
XLogP7.87
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.13
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]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-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one (CID 58762436) is 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]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-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one is Cc1noc(C)c1-c1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1.
What is the InChIKey of 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is HIPPMFZMIQGHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O4S/c1-18-27(19(2)39-34-18)21-10-8-20(9-11-21)14-15-31(22-6-4-5-7-22)17-26(36)28(29(37)38-31)40-30-33-24-16-23(32)12-13-25(24)35(30)3/h8-13,16,22,36H,4-7,14-15,17H2,1-3H3.
What are the key properties of 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one?
5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 578.13 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).