N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

C21H20N2O5S — CID 1154721

IUPACN-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)NCc2ccco2)cc1OC
InChIInChI=1S/C21H20N2O5S/c1-26-17-8-7-14(12-18(17)27-2)11-16(23-21(25)19-6-4-10-29-19)20(24)22-13-15-5-3-9-28-15/h3-12H,13H2,1-2H3,(H,22,24)(H,23,25)/b16-11+
InChIKeyXJLXVDMYIYRPOD-LFIBNONCSA-N
MW412.47 g/mol
LogP3.45
Rot. Bonds8

About N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 1154721) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID1154721
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC NameN-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)NCc2ccco2)cc1OC
InChIInChI=1S/C21H20N2O5S/c1-26-17-8-7-14(12-18(17)27-2)11-16(23-21(25)19-6-4-10-29-19)20(24)22-13-15-5-3-9-28-15/h3-12H,13H2,1-2H3,(H,22,24)(H,23,25)/b16-11+
InChIKeyXJLXVDMYIYRPOD-LFIBNONCSA-N
XLogP3.45
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 728907
N-[1-{[(2-furylmethyl)amino]carbonyl}-2-(2-thienyl)vinyl]benzamide
CID 2177140
N-[1-(3,4-diethoxyphenyl)ethyl]-2-thiophenecarboxamide
CID 5013707
N-[(1E)-1-(1,3-benzodioxol-5-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 1910647
N-(2-aminoethyl)-N-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 11675630
2-Furan-2-yl-N-(4-methoxy-benzyl)-2-[(2-thiophen-2-yl-acetyl)-thiophen-2-ylmethyl-amino]-acetamide
CID 656062
N-{(1E)-1-(3,4-dimethoxyphenyl)-3-[(furan-2-ylmethyl)amino]-3-oxoprop-1-en-2-yl}furan-2-carboxamide
CID 1314897
Thiophene-2-carboxylic acid [(Z)-2-(3,4-dimethoxy-phenyl)-1-(morpholine-4-carbonyl)-vinyl]-amide
CID 1608711
4-tert-Butyl-N-{(E)-1-[(furan-2-ylmethyl)-carbamoyl]-2-thiophen-2-yl-vinyl}-benzamide
CID 1894018
N-(3-((Furan-2-ylmethyl)amino)-3-oxo-1-(thiophen-2-yl)prop-1-en-2-yl)-4-methylbenzamide
CID 2179984
N-(2-((3,4-Dimethoxyphenethyl)amino)-2-oxoethyl)-5-methylthiophene-2-carboxamide
CID 2537535
N-Cyclopentyl-2-[furan-2-ylmethyl-(2-thiophen-2-yl-acetyl)-amino]-2-phenyl-acetamide
CID 3202885

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (CID 1154721) is N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)NCc2ccco2)cc1OC.
What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is XJLXVDMYIYRPOD-LFIBNONCSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-26-17-8-7-14(12-18(17)27-2)11-16(23-21(25)19-6-4-10-29-19)20(24)22-13-15-5-3-9-28-15/h3-12H,13H2,1-2H3,(H,22,24)(H,23,25)/b16-11+.
What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-dimethoxyphenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 1154721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).