3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid

C22H21NO3S — CID 503535

IUPAC3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCc1ccc(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C(C)C)cc1
InChIInChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)
InChIKeyLRHXIDOGMBZJFN-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.48
Rot. Bonds5

About 3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid

3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 503535) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
PubChem CID503535
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCc1ccc(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C(C)C)cc1
InChIInChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)
InChIKeyLRHXIDOGMBZJFN-UHFFFAOYSA-N
XLogP5.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-{isopropyl[(Trans-4-Methylcyclohexyl)carbonyl]amino}-5-Phenylthiophene-2-Carboxylic Acid
CID 503536
Vch759;vch 759
CID 53318955
5-(3,3-Dimethylbut-1-Yn-1-Yl)-3-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}thiophene-2-Carboxylic Acid
CID 11653976
3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid
CID 657065
2-Benzamido-5-phenylthiophene-3-carboxylic acid
CID 709215
2-(N-methylthiophene-2-amido)benzoic acid
CID 750789
3-[(2r)-2-Cyclohexyl-5-Oxopyrrolidin-1-Yl]-5-Phenylthiophene-2-Carboxylic Acid
CID 77620546
3-[5-oxo-3-(p-tolyl)-1H-pyrazol-2-yl]-5-phenyl-thiophene-2-carboxylic acid
CID 49862964
3-[(4-Methylbenzoyl)amino]-2-thiophene-carboxylic acid
CID 1485385
3-[(4-Hydroxy-cyclohexyl)-(4-methyl-cyclohexanecarbonyl)-amino]-5-phenyl-thiophene-2-carboxylic acid
CID 10455984
5-(3-Methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 11610492
VCH-916 free acid(1200133-34-1 free base)
CID 11963194

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid (CID 503535) is 3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid is Cc1ccc(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is LRHXIDOGMBZJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26).
What are the key properties of 3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid?
3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 379.48 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 503535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).