N-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide

C20H17N3O3S — CID 5442631

IUPACN-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H17N3O3S/c1-26-16-8-6-15(7-9-16)22-19(24)17(12-14-4-2-10-21-13-14)23-20(25)18-5-3-11-27-18/h2-13H,1H3,(H,22,24)(H,23,25)/b17-12+
InChIKeyQFXRNRYHUUPFCQ-SFQUDFHCSA-N
MW379.44 g/mol
LogP3.56
Rot. Bonds6

About N-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide

N-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 5442631) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID5442631
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC NameN-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H17N3O3S/c1-26-16-8-6-15(7-9-16)22-19(24)17(12-14-4-2-10-21-13-14)23-20(25)18-5-3-11-27-18/h2-13H,1H3,(H,22,24)(H,23,25)/b17-12+
InChIKeyQFXRNRYHUUPFCQ-SFQUDFHCSA-N
XLogP3.56
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide (CID 5442631) is N-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide is COc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is QFXRNRYHUUPFCQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-26-16-8-6-15(7-9-16)22-19(24)17(12-14-4-2-10-21-13-14)23-20(25)18-5-3-11-27-18/h2-13H,1H3,(H,22,24)(H,23,25)/b17-12+.
What are the key properties of N-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 5442631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).