2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide

C20H23N3O2S — CID 86855596

IUPAC2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide
SMILESCc1ccc(C)n1-c1sccc1C(=O)NCCCCn1ccccc1=O
InChIInChI=1S/C20H23N3O2S/c1-15-8-9-16(2)23(15)20-17(10-14-26-20)19(25)21-11-4-6-13-22-12-5-3-7-18(22)24/h3,5,7-10,12,14H,4,6,11,13H2,1-2H3,(H,21,25)
InChIKeyPECDMFAIQJIDOK-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.53
Rot. Bonds7

About 2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide

2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide (PubChem CID 86855596) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide
PubChem CID86855596
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide
SMILESCc1ccc(C)n1-c1sccc1C(=O)NCCCCn1ccccc1=O
InChIInChI=1S/C20H23N3O2S/c1-15-8-9-16(2)23(15)20-17(10-14-26-20)19(25)21-11-4-6-13-22-12-5-3-7-18(22)24/h3,5,7-10,12,14H,4,6,11,13H2,1-2H3,(H,21,25)
InChIKeyPECDMFAIQJIDOK-UHFFFAOYSA-N
XLogP3.53
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide (CID 86855596) is 2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide is Cc1ccc(C)n1-c1sccc1C(=O)NCCCCn1ccccc1=O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide?
The InChIKey is PECDMFAIQJIDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-15-8-9-16(2)23(15)20-17(10-14-26-20)19(25)21-11-4-6-13-22-12-5-3-7-18(22)24/h3,5,7-10,12,14H,4,6,11,13H2,1-2H3,(H,21,25).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide?
2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-N-[4-(2-oxo-1-pyridinyl)butyl]thiophene-3-carboxamide is sourced from PubChem (CID 86855596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).