2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid

C20H23F3N2O5S — CID 146060548

IUPAC2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCN(CCC)c1ccc(NC(=O)c2cccs2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O3S.C2HF3O2/c1-3-9-20(10-4-2)15-8-7-13(12-14(15)18(22)23)19-17(21)16-6-5-11-24-16;3-2(4,5)1(6)7/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,21)(H,22,23);(H,6,7)
InChIKeyNMXPIUPXHDKQRJ-UHFFFAOYSA-N
MW460.47 g/mol
LogP4.96
Rot. Bonds8

About 2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid

2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060548) has the molecular formula C20H23F3N2O5S and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146060548
Molecular FormulaC20H23F3N2O5S
Molecular Weight460.47 g/mol
Exact Mass460.13
IUPAC Name2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCN(CCC)c1ccc(NC(=O)c2cccs2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O3S.C2HF3O2/c1-3-9-20(10-4-2)15-8-7-13(12-14(15)18(22)23)19-17(21)16-6-5-11-24-16;3-2(4,5)1(6)7/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,21)(H,22,23);(H,6,7)
InChIKeyNMXPIUPXHDKQRJ-UHFFFAOYSA-N
XLogP4.96
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic 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

2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060929
2-(dipropylamino)-5-(thiophene-2-carbonylamino)pyridine-3-carboxylic acid
CID 53094042
2-(dipropylamino)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807457
2-(dipropylamino)-5-(propanoylamino)benzoic acid
CID 50807492
5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060792
2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid
CID 50807110
N-[3-(diethylcarbamoyl)-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 811745
2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055104
4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
CID 53052985
5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055131
N-[6-(dipropylamino)pyridazin-3-yl]thiophene-2-carboxamide
CID 113045135
2-[butyl(ethyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807321

Frequently Asked Questions

What is the IUPAC name of 2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 146060548) is 2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid is CCCN(CCC)c1ccc(NC(=O)c2cccs2)cc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NMXPIUPXHDKQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S.C2HF3O2/c1-3-9-20(10-4-2)15-8-7-13(12-14(15)18(22)23)19-17(21)16-6-5-11-24-16;3-2(4,5)1(6)7/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,21)(H,22,23);(H,6,7).
What are the key properties of 2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 460.47 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).