2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid

C20H16ClN3O3S — CID 58417695

IUPAC2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESN/C(=C\c1ccccc1N)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C20H16ClN3O3S/c21-13-7-5-11(6-8-13)14-10-28-19(17(14)20(26)27)24-18(25)16(23)9-12-3-1-2-4-15(12)22/h1-10H,22-23H2,(H,24,25)(H,26,27)/b16-9-
InChIKeyOZVHQMAIIMEDEN-SXGWCWSVSA-N
MW413.89 g/mol
LogP4.29
Rot. Bonds5

About 2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid

2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid (PubChem CID 58417695) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
PubChem CID58417695
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESN/C(=C\c1ccccc1N)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C20H16ClN3O3S/c21-13-7-5-11(6-8-13)14-10-28-19(17(14)20(26)27)24-18(25)16(23)9-12-3-1-2-4-15(12)22/h1-10H,22-23H2,(H,24,25)(H,26,27)/b16-9-
InChIKeyOZVHQMAIIMEDEN-SXGWCWSVSA-N
XLogP4.29
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 59536060
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 59536083
4-(4-chlorophenyl)-2-[1-(2-chlorophenyl)ethenylamino]thiophene-3-carboxylic acid
CID 89177651
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid
CID 89458037
4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
CID 67224626
4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid
CID 155328025
4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
CID 58295629
ethyl 4-(4-chlorophenyl)-2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 4138399
4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 17378866

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid (CID 58417695) is 2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid is N/C(=C\c1ccccc1N)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The InChIKey is OZVHQMAIIMEDEN-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c21-13-7-5-11(6-8-13)14-10-28-19(17(14)20(26)27)24-18(25)16(23)9-12-3-1-2-4-15(12)22/h1-10H,22-23H2,(H,24,25)(H,26,27)/b16-9-.
What are the key properties of 2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid has a molecular weight of 413.89 g/mol, XLogP of 4.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58417695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).