2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid

C19H21NO5S — CID 1353096

IUPAC2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C19H21NO5S/c1-4-25-19(24)15-12(9-11(2)3)10-26-17(15)20-16(21)13-7-5-6-8-14(13)18(22)23/h5-8,10-11H,4,9H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyXLQVSYDCGILVFG-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.07
Rot. Bonds7

About 2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid

2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid (PubChem CID 1353096) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid
PubChem CID1353096
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C19H21NO5S/c1-4-25-19(24)15-12(9-11(2)3)10-26-17(15)20-16(21)13-7-5-6-8-14(13)18(22)23/h5-8,10-11H,4,9H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyXLQVSYDCGILVFG-UHFFFAOYSA-N
XLogP4.07
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic 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

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Ethyl 2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391237
2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 755449
2-[(2,2-Dimethylpropanoyl)amino]-5-phenylthiophene-3-carboxylic acid
CID 762466
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
2-Benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 817029
2-(4-Fluoro-benzoylamino)-4-phenyl-thiophene-3-carboxylic acid
CID 829695
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
2-(4-Methylbenzamido)-4-phenylthiophene-3-carboxylic acid
CID 709222
2-(2-Fluoro-benzoylamino)-4-phenyl-thiophene-3-carboxylic acid
CID 829698
Methyl 2-(3-phenylpropanamido)thiophene-3-carboxylate
CID 3332875
4-{[4-(4-Isopropylphenyl)-3-(methoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002798

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid (CID 1353096) is 2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid is CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid?
The InChIKey is XLQVSYDCGILVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-4-25-19(24)15-12(9-11(2)3)10-26-17(15)20-16(21)13-7-5-6-8-14(13)18(22)23/h5-8,10-11H,4,9H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid?
2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 1353096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).