N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide

C23H22N2O5S — CID 100742801

IUPACN-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2cc(OC)ccc2OC)cc1
InChIInChI=1S/C23H22N2O5S/c1-28-16-8-6-15(7-9-16)22(26)25-20(14-18-5-4-12-31-18)23(27)24-19-13-17(29-2)10-11-21(19)30-3/h4-14H,1-3H3,(H,24,27)(H,25,26)/b20-14-
InChIKeyXFPIYMDPIJBXCX-ZHZULCJRSA-N
MW438.51 g/mol
LogP4.18
Rot. Bonds8

About N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide

N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 100742801) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
PubChem CID100742801
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC NameN-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2cc(OC)ccc2OC)cc1
InChIInChI=1S/C23H22N2O5S/c1-28-16-8-6-15(7-9-16)22(26)25-20(14-18-5-4-12-31-18)23(27)24-19-13-17(29-2)10-11-21(19)30-3/h4-14H,1-3H3,(H,24,27)(H,25,26)/b20-14-
InChIKeyXFPIYMDPIJBXCX-ZHZULCJRSA-N
XLogP4.18
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100565807
2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 4504662
N-[(E)-3-(2-methoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 5442635
4-methoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-(2,4,4-trimethylpentan-2-ylamino)prop-1-en-2-yl]benzamide
CID 100545007
N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100723259
3-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057436
4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100640069
N-[(Z)-3-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22783612
N-[(Z)-3-(2-hydroxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22303810
4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7005428
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100709729
N-[(Z)-3-(2-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5443009

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide (CID 100742801) is N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2cc(OC)ccc2OC)cc1.
What is the InChIKey of N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is XFPIYMDPIJBXCX-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-28-16-8-6-15(7-9-16)22(26)25-20(14-18-5-4-12-31-18)23(27)24-19-13-17(29-2)10-11-21(19)30-3/h4-14H,1-3H3,(H,24,27)(H,25,26)/b20-14-.
What are the key properties of N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?
N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 438.51 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 100742801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).