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

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

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Related Compounds

CID 58762376
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CID 58762437
CID 58762735
CID 58762735
CID 54689583
CID 54689583
CID 11249793
CID 11249793
CID 11342172
CID 11342172
CID 11387617
CID 11387617
CID 58762221
CID 58762221
CID 58762281
CID 58762281
CID 58762282
CID 58762282
CID 58762305
CID 58762305

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).