4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid

C21H17NO3S — CID 28859808

IUPAC4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)/C=C/c3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C21H17NO3S/c1-14-7-10-16(11-8-14)17-13-26-20(19(17)21(24)25)22-18(23)12-9-15-5-3-2-4-6-15/h2-13H,1H3,(H,22,23)(H,24,25)/b12-9+
InChIKeySSRPQVOZNBJGSB-FMIVXFBMSA-N
MW363.44 g/mol
LogP5.07
Rot. Bonds5

About 4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid

4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid (PubChem CID 28859808) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
PubChem CID28859808
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)/C=C/c3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C21H17NO3S/c1-14-7-10-16(11-8-14)17-13-26-20(19(17)21(24)25)22-18(23)12-9-15-5-3-2-4-6-15/h2-13H,1H3,(H,22,23)(H,24,25)/b12-9+
InChIKeySSRPQVOZNBJGSB-FMIVXFBMSA-N
XLogP5.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 59536060
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4184724
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5206684
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 6300988
4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid
CID 1036593
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4161456
ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4170603
ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4095036

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid (CID 28859808) is 4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)/C=C/c3ccccc3)c2C(=O)O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is SSRPQVOZNBJGSB-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-14-7-10-16(11-8-14)17-13-26-20(19(17)21(24)25)22-18(23)12-9-15-5-3-2-4-6-15/h2-13H,1H3,(H,22,23)(H,24,25)/b12-9+.
What are the key properties of 4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid?
4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 363.44 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 28859808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).