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

C26H28N4O4S — CID 54689567

IUPAC2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(-c4ccncc4)n3)C(=O)O2)cc1
InChIInChI=1S/C26H28N4O4S/c1-33-20-8-6-17(7-9-20)10-13-26(19-4-2-3-5-19)16-21(31)22(24(32)34-26)35-25-28-23(29-30-25)18-11-14-27-15-12-18/h6-9,11-12,14-15,19,31H,2-5,10,13,16H2,1H3,(H,28,29,30)
InChIKeyXPMSSFCZPWQCDJ-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.25
Rot. Bonds8

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

2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 54689567) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
PubChem CID54689567
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(-c4ccncc4)n3)C(=O)O2)cc1
InChIInChI=1S/C26H28N4O4S/c1-33-20-8-6-17(7-9-20)10-13-26(19-4-2-3-5-19)16-21(31)22(24(32)34-26)35-25-28-23(29-30-25)18-11-14-27-15-12-18/h6-9,11-12,14-15,19,31H,2-5,10,13,16H2,1H3,(H,28,29,30)
InChIKeyXPMSSFCZPWQCDJ-UHFFFAOYSA-N
XLogP5.25
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-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-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (CID 54689567) is 2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(-c4ccncc4)n3)C(=O)O2)cc1.
What is the InChIKey of 2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The InChIKey is XPMSSFCZPWQCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-33-20-8-6-17(7-9-20)10-13-26(19-4-2-3-5-19)16-21(31)22(24(32)34-26)35-25-28-23(29-30-25)18-11-14-27-15-12-18/h6-9,11-12,14-15,19,31H,2-5,10,13,16H2,1H3,(H,28,29,30).
What are the key properties of 2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 492.60 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 54689567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).