3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid

C23H21NO4S — CID 22496328

IUPAC3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid
SMILESC=CCN(C(=O)Cc1ccc(OC)cc1)c1c(-c2ccccc2)csc1C(=O)O
InChIInChI=1S/C23H21NO4S/c1-3-13-24(20(25)14-16-9-11-18(28-2)12-10-16)21-19(15-29-22(21)23(26)27)17-7-5-4-6-8-17/h3-12,15H,1,13-14H2,2H3,(H,26,27)
InChIKeyQUAMXOWMQLPWJT-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.88
Rot. Bonds8

About 3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid

3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid (PubChem CID 22496328) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid
PubChem CID22496328
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid
SMILESC=CCN(C(=O)Cc1ccc(OC)cc1)c1c(-c2ccccc2)csc1C(=O)O
InChIInChI=1S/C23H21NO4S/c1-3-13-24(20(25)14-16-9-11-18(28-2)12-10-16)21-19(15-29-22(21)23(26)27)17-7-5-4-6-8-17/h3-12,15H,1,13-14H2,2H3,(H,26,27)
InChIKeyQUAMXOWMQLPWJT-UHFFFAOYSA-N
XLogP4.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972
3-(4-methoxyphenyl)-N-phenyl-N-prop-2-enylpropanamide
CID 52564357
N,2-bis(4-methoxyphenyl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 42696235
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135989
2-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 8840087
2-(3,4-dimethoxyphenyl)-N-phenyl-N-prop-2-enylacetamide
CID 52564335
2-[[3-(4-methoxyphenyl)benzoyl]-prop-2-enylamino]benzoic acid
CID 5170533
2-(2-benzyl-1,3-thiazol-4-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
CID 55917442
2-(4-methoxyphenyl)-N-(1-methylpiperidin-4-yl)-N-prop-2-enylacetamide
CID 89167069
2-phenyl-N,N-bis(prop-2-enyl)-1,3-thiazole-4-carboxamide
CID 134022260
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-N-prop-2-enylbenzamide
CID 4044271
2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66774846

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid (CID 22496328) is 3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid is C=CCN(C(=O)Cc1ccc(OC)cc1)c1c(-c2ccccc2)csc1C(=O)O.
What is the InChIKey of 3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid?
The InChIKey is QUAMXOWMQLPWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-3-13-24(20(25)14-16-9-11-18(28-2)12-10-16)21-19(15-29-22(21)23(26)27)17-7-5-4-6-8-17/h3-12,15H,1,13-14H2,2H3,(H,26,27).
What are the key properties of 3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid?
3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid has a molecular weight of 407.49 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxyphenyl)acetyl]-prop-2-enylamino]-4-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 22496328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).