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

C26H27ClN4O3S — CID 58694947

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC=C(Sc3n[nH]c(-c4ccncc4)n3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H27ClN4O3S/c1-33-21-7-6-17(16-20(21)27)8-12-26(19-4-2-3-5-19)13-9-22(24(32)34-26)35-25-29-23(30-31-25)18-10-14-28-15-11-18/h6-7,9-11,14-16,19H,2-5,8,12-13H2,1H3,(H,29,30,31)
InChIKeyKZUIWIQEGUXLCT-UHFFFAOYSA-N
MW511.05 g/mol
LogP6.01
Rot. Bonds8

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58694947) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
PubChem CID58694947
Molecular FormulaC26H27ClN4O3S
Molecular Weight511.05 g/mol
Exact Mass510.15
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC=C(Sc3n[nH]c(-c4ccncc4)n3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H27ClN4O3S/c1-33-21-7-6-17(16-20(21)27)8-12-26(19-4-2-3-5-19)13-9-22(24(32)34-26)35-25-29-23(30-31-25)18-10-14-28-15-11-18/h6-7,9-11,14-16,19H,2-5,8,12-13H2,1H3,(H,29,30,31)
InChIKeyKZUIWIQEGUXLCT-UHFFFAOYSA-N
XLogP6.01
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.05
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-(3-chloro-4-ethoxyphenyl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4205242
2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3H-pyran-6-one
CID 54689567
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-4-hydroxy-3-[(5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]-5,6-dihydro-2H-pyran-2-one
CID 58762425
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
CID 58762450
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
CID 58762456
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
CID 58762540
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
CID 58762685
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-4-hydroxy-3-[(7-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-5,6-dihydro-2H-pyran-2-one
CID 58762722
4-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 67521731
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 90868741
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91150228
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91271562

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (CID 58694947) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC=C(Sc3n[nH]c(-c4ccncc4)n3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The InChIKey is KZUIWIQEGUXLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-33-21-7-6-17(16-20(21)27)8-12-26(19-4-2-3-5-19)13-9-22(24(32)34-26)35-25-29-23(30-31-25)18-10-14-28-15-11-18/h6-7,9-11,14-16,19H,2-5,8,12-13H2,1H3,(H,29,30,31).
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 511.05 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58694947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).