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

C28H30Cl2N2O5S — CID 58762691

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C28H30Cl2N2O5S/c1-32-21-9-8-18(29)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(30)24(36-3)14-23(16)35-2/h8-9,12-14,17,33H,4-7,10-11,15H2,1-3H3
InChIKeyWPFYNAPQFCUJPY-UHFFFAOYSA-N
MW577.53 g/mol
LogP7.27
Rot. Bonds8

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (PubChem CID 58762691) has the molecular formula C28H30Cl2N2O5S and a molecular weight of 577.53 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
PubChem CID58762691
Molecular FormulaC28H30Cl2N2O5S
Molecular Weight577.53 g/mol
Exact Mass576.13
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C28H30Cl2N2O5S/c1-32-21-9-8-18(29)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(30)24(36-3)14-23(16)35-2/h8-9,12-14,17,33H,4-7,10-11,15H2,1-3H3
InChIKeyWPFYNAPQFCUJPY-UHFFFAOYSA-N
XLogP7.27
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.53
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (CID 58762691) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The InChIKey is WPFYNAPQFCUJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O5S/c1-32-21-9-8-18(29)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(30)24(36-3)14-23(16)35-2/h8-9,12-14,17,33H,4-7,10-11,15H2,1-3H3.
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 577.53 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).