2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid

C21H20N2O3S — CID 28859964

IUPAC2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid
SMILESCC(C)c1ccc(-c2csc(NC(=O)Nc3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C21H20N2O3S/c1-13(2)14-8-10-15(11-9-14)17-12-27-19(18(17)20(24)25)23-21(26)22-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyMQZNEERZEMILLN-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.88
Rot. Bonds5

About 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid

2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid (PubChem CID 28859964) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid
PubChem CID28859964
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid
SMILESCC(C)c1ccc(-c2csc(NC(=O)Nc3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C21H20N2O3S/c1-13(2)14-8-10-15(11-9-14)17-12-27-19(18(17)20(24)25)23-21(26)22-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyMQZNEERZEMILLN-UHFFFAOYSA-N
XLogP5.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693276
4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid
CID 1036593
4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
CID 59536006
2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 28866266
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-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859863
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
CID 829695
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid
CID 17377726
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 28859808

Frequently Asked Questions

What is the IUPAC name of 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid (CID 28859964) is 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid is CC(C)c1ccc(-c2csc(NC(=O)Nc3ccccc3)c2C(=O)O)cc1.
What is the InChIKey of 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid?
The InChIKey is MQZNEERZEMILLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-13(2)14-8-10-15(11-9-14)17-12-27-19(18(17)20(24)25)23-21(26)22-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,25)(H2,22,23,26).
What are the key properties of 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid?
2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 28859964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).