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

C26H27ClN4O4S — CID 91150228

IUPAC6-[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
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4cccnc4)n3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H27ClN4O4S/c1-34-21-9-8-16(13-19(21)27)10-11-26(18-6-2-3-7-18)14-20(32)22(24(33)35-26)36-25-29-23(30-31-25)17-5-4-12-28-15-17/h4-5,8-9,12-13,15,18,22H,2-3,6-7,10-11,14H2,1H3,(H,29,30,31)
InChIKeyOSUBRVYUEMNLHH-UHFFFAOYSA-N
MW527.05 g/mol
LogP5.07
Rot. Bonds8

About 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

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 (PubChem CID 91150228) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID91150228
Molecular FormulaC26H27ClN4O4S
Molecular Weight527.05 g/mol
Exact Mass526.14
IUPAC Name6-[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
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4cccnc4)n3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H27ClN4O4S/c1-34-21-9-8-16(13-19(21)27)10-11-26(18-6-2-3-7-18)14-20(32)22(24(33)35-26)36-25-29-23(30-31-25)17-5-4-12-28-15-17/h4-5,8-9,12-13,15,18,22H,2-3,6-7,10-11,14H2,1H3,(H,29,30,31)
InChIKeyOSUBRVYUEMNLHH-UHFFFAOYSA-N
XLogP5.07
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.05
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 10323391
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
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-(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-methoxy-phenyl)-ethyl]-6-cyclopentyl-3-(5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-dihydro-pyran-2,4-dione
CID 68865157
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-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91102569
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
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91380619
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxane-2,4-dione
CID 91439122

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4cccnc4)n3)C(=O)O2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is OSUBRVYUEMNLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c1-34-21-9-8-16(13-19(21)27)10-11-26(18-6-2-3-7-18)14-20(32)22(24(33)35-26)36-25-29-23(30-31-25)17-5-4-12-28-15-17/h4-5,8-9,12-13,15,18,22H,2-3,6-7,10-11,14H2,1H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 527.05 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91150228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).