N-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

C20H16N2O4S — CID 5344329

IUPACN-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2cccs2)c1
InChIInChI=1S/C20H16N2O4S/c1-13(23)14-5-2-6-15(11-14)21-19(24)17(12-16-7-3-9-26-16)22-20(25)18-8-4-10-27-18/h2-12H,1H3,(H,21,24)(H,22,25)/b17-12+
InChIKeyMJJQMZXFPRSPKB-SFQUDFHCSA-N
MW380.43 g/mol
LogP3.95
Rot. Bonds6

About N-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

N-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 5344329) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID5344329
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC NameN-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2cccs2)c1
InChIInChI=1S/C20H16N2O4S/c1-13(23)14-5-2-6-15(11-14)21-19(24)17(12-16-7-3-9-26-16)22-20(25)18-8-4-10-27-18/h2-12H,1H3,(H,21,24)(H,22,25)/b17-12+
InChIKeyMJJQMZXFPRSPKB-SFQUDFHCSA-N
XLogP3.95
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.95
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-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (CID 5344329) is N-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is CC(=O)c1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2cccs2)c1.
What is the InChIKey of N-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is MJJQMZXFPRSPKB-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-13(23)14-5-2-6-15(11-14)21-19(24)17(12-16-7-3-9-26-16)22-20(25)18-8-4-10-27-18/h2-12H,1H3,(H,21,24)(H,22,25)/b17-12+.
What are the key properties of N-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 380.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3-acetylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 5344329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).