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

C26H27ClN4O4S — CID 58762425

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
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/h4-5,8-9,12-13,15,18,32H,2-3,6-7,10-11,14H2,1H3,(H,29,30,31)
InChIKeyYEFFYAGIVOOSSZ-UHFFFAOYSA-N
MW527.05 g/mol
LogP5.90
Rot. Bonds8

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58762425) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-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-4-hydroxy-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
PubChem CID58762425
Molecular FormulaC26H27ClN4O4S
Molecular Weight527.05 g/mol
Exact Mass526.14
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
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/h4-5,8-9,12-13,15,18,32H,2-3,6-7,10-11,14H2,1H3,(H,29,30,31)
InChIKeyYEFFYAGIVOOSSZ-UHFFFAOYSA-N
XLogP5.90
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.05
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-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-4-hydroxy-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (CID 58762425) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-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-4-hydroxy-5-[(5-pyridin-3-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-4-hydroxy-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(-c4cccnc4)n3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The InChIKey is YEFFYAGIVOOSSZ-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/h4-5,8-9,12-13,15,18,32H,2-3,6-7,10-11,14H2,1H3,(H,29,30,31).
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 527.05 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58762425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).