3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride

C22H26ClNOS — CID 162241896

IUPAC3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride
SMILESCCc1cc(-c2ccc(CCCCc3ccccc3)s2)c(C)[nH]c1=O.Cl
InChIInChI=1S/C22H25NOS.ClH/c1-3-18-15-20(16(2)23-22(18)24)21-14-13-19(25-21)12-8-7-11-17-9-5-4-6-10-17;/h4-6,9-10,13-15H,3,7-8,11-12H2,1-2H3,(H,23,24);1H
InChIKeyKFHDYELERFAECE-UHFFFAOYSA-N
MW387.98 g/mol
LogP5.96
Rot. Bonds7

About 3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride

3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride (PubChem CID 162241896) has the molecular formula C22H26ClNOS and a molecular weight of 387.98 g/mol. Its IUPAC name is 3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride
PubChem CID162241896
Molecular FormulaC22H26ClNOS
Molecular Weight387.98 g/mol
Exact Mass387.14
IUPAC Name3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride
SMILESCCc1cc(-c2ccc(CCCCc3ccccc3)s2)c(C)[nH]c1=O.Cl
InChIInChI=1S/C22H25NOS.ClH/c1-3-18-15-20(16(2)23-22(18)24)21-14-13-19(25-21)12-8-7-11-17-9-5-4-6-10-17;/h4-6,9-10,13-15H,3,7-8,11-12H2,1-2H3,(H,23,24);1H
InChIKeyKFHDYELERFAECE-UHFFFAOYSA-N
XLogP5.96
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.98
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride?
The IUPAC name of 3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride (CID 162241896) is 3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride.
What is the SMILES notation for 3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride?
The canonical SMILES for 3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride is CCc1cc(-c2ccc(CCCCc3ccccc3)s2)c(C)[nH]c1=O.Cl.
What is the InChIKey of 3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride?
The InChIKey is KFHDYELERFAECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS.ClH/c1-3-18-15-20(16(2)23-22(18)24)21-14-13-19(25-21)12-8-7-11-17-9-5-4-6-10-17;/h4-6,9-10,13-15H,3,7-8,11-12H2,1-2H3,(H,23,24);1H.
What are the key properties of 3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride?
3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride has a molecular weight of 387.98 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-5-[5-(4-phenylbutyl)thiophen-2-yl]-1H-pyridin-2-one;hydrochloride is sourced from PubChem (CID 162241896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).