3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid

C19H21FN2O4S — CID 119207193

IUPAC3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C19H21FN2O4S/c1-11(2)22(8-7-16(23)24)19(26)17-12(3)9-15(27-17)21-18(25)13-5-4-6-14(20)10-13/h4-6,9-11H,7-8H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyZRHUZHAFZKPERO-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.77
Rot. Bonds7

About 3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid

3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid (PubChem CID 119207193) has the molecular formula C19H21FN2O4S and a molecular weight of 392.45 g/mol. Its IUPAC name is 3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid
PubChem CID119207193
Molecular FormulaC19H21FN2O4S
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C19H21FN2O4S/c1-11(2)22(8-7-16(23)24)19(26)17-12(3)9-15(27-17)21-18(25)13-5-4-6-14(20)10-13/h4-6,9-11H,7-8H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyZRHUZHAFZKPERO-UHFFFAOYSA-N
XLogP3.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-aminopropan-2-yl)-5-[(3-fluorobenzoyl)amino]-N,3-dimethylthiophene-2-carboxamide;hydrochloride
CID 119583984
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 51958932
N-(3-amino-2-methylpropyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide;hydrochloride
CID 119997371
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 119502945
N-[(2S)-5-(diethylamino)pentan-2-yl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 52510543
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide
CID 55894632
5-[(3-fluorobenzoyl)amino]-N-[3-(2-fluoro-N-methylanilino)propyl]-3-methylthiophene-2-carboxamide
CID 55907645
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55870957
5-[(3-fluorobenzoyl)amino]-3-methyl-N-(2-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 55852973
N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 112845668
N-[5-[4-(1-aminoethyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 119519630
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55870514

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid (CID 119207193) is 3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid is Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid?
The InChIKey is ZRHUZHAFZKPERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S/c1-11(2)22(8-7-16(23)24)19(26)17-12(3)9-15(27-17)21-18(25)13-5-4-6-14(20)10-13/h4-6,9-11H,7-8H2,1-3H3,(H,21,25)(H,23,24).
What are the key properties of 3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid?
3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid has a molecular weight of 392.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).