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

C28H30ClN3O5S — CID 58762447

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3ncc(-c4cccnc4)[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C28H30ClN3O5S/c1-35-23-13-24(36-2)20(29)12-17(23)9-10-28(19-7-3-4-8-19)14-22(33)25(26(34)37-28)38-27-31-16-21(32-27)18-6-5-11-30-15-18/h5-6,11-13,15-16,19,33H,3-4,7-10,14H2,1-2H3,(H,31,32)
InChIKeyPQVBLDVGTLEHKW-UHFFFAOYSA-N
MW556.08 g/mol
LogP6.51
Rot. Bonds9

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58762447) has the molecular formula C28H30ClN3O5S and a molecular weight of 556.08 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]-3H-pyran-6-one
PubChem CID58762447
Molecular FormulaC28H30ClN3O5S
Molecular Weight556.08 g/mol
Exact Mass555.16
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3ncc(-c4cccnc4)[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C28H30ClN3O5S/c1-35-23-13-24(36-2)20(29)12-17(23)9-10-28(19-7-3-4-8-19)14-22(33)25(26(34)37-28)38-27-31-16-21(32-27)18-6-5-11-30-15-18/h5-6,11-13,15-16,19,33H,3-4,7-10,14H2,1-2H3,(H,31,32)
InChIKeyPQVBLDVGTLEHKW-UHFFFAOYSA-N
XLogP6.51
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.08
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]-3H-pyran-6-one?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]-3H-pyran-6-one (CID 58762447) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]-3H-pyran-6-one?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3ncc(-c4cccnc4)[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]-3H-pyran-6-one?
The InChIKey is PQVBLDVGTLEHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O5S/c1-35-23-13-24(36-2)20(29)12-17(23)9-10-28(19-7-3-4-8-19)14-22(33)25(26(34)37-28)38-27-31-16-21(32-27)18-6-5-11-30-15-18/h5-6,11-13,15-16,19,33H,3-4,7-10,14H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]-3H-pyran-6-one?
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 556.08 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 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]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58762447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).