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

C28H32ClN3O5S — CID 58762655

IUPAC5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(N)ccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C28H32ClN3O5S/c1-32-21-9-8-18(30)13-20(21)31-27(32)38-25-22(33)15-28(37-26(25)34,17-6-4-5-7-17)11-10-16-12-19(29)24(36-3)14-23(16)35-2/h8-9,12-14,17,33H,4-7,10-11,15,30H2,1-3H3
InChIKeyOSDUGOHHQBVAOH-UHFFFAOYSA-N
MW558.10 g/mol
LogP6.20
Rot. Bonds8

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

5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (PubChem CID 58762655) has the molecular formula C28H32ClN3O5S and a molecular weight of 558.10 g/mol. Its IUPAC name is 5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
PubChem CID58762655
Molecular FormulaC28H32ClN3O5S
Molecular Weight558.10 g/mol
Exact Mass557.18
IUPAC Name5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(N)ccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C28H32ClN3O5S/c1-32-21-9-8-18(30)13-20(21)31-27(32)38-25-22(33)15-28(37-26(25)34,17-6-4-5-7-17)11-10-16-12-19(29)24(36-3)14-23(16)35-2/h8-9,12-14,17,33H,4-7,10-11,15,30H2,1-3H3
InChIKeyOSDUGOHHQBVAOH-UHFFFAOYSA-N
XLogP6.20
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (CID 58762655) is 5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(N)ccc4n3C)C(=O)O2)cc1Cl.
What is the InChIKey of 5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The InChIKey is OSDUGOHHQBVAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5S/c1-32-21-9-8-18(30)13-20(21)31-27(32)38-25-22(33)15-28(37-26(25)34,17-6-4-5-7-17)11-10-16-12-19(29)24(36-3)14-23(16)35-2/h8-9,12-14,17,33H,4-7,10-11,15,30H2,1-3H3.
What are the key properties of 5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 558.10 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).