2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid

C19H14ClNO3S — CID 139391539

IUPAC2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)c2ccccc2)c(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClNO3S/c1-11-15(12-7-9-14(20)10-8-12)16(19(23)24)18(25-11)21-17(22)13-5-3-2-4-6-13/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyAXAVXLULLJMBAQ-UHFFFAOYSA-N
MW371.85 g/mol
LogP5.33
Rot. Bonds4

About 2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid

2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid (PubChem CID 139391539) has the molecular formula C19H14ClNO3S and a molecular weight of 371.85 g/mol. Its IUPAC name is 2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid
PubChem CID139391539
Molecular FormulaC19H14ClNO3S
Molecular Weight371.85 g/mol
Exact Mass371.04
IUPAC Name2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)c2ccccc2)c(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClNO3S/c1-11-15(12-7-9-14(20)10-8-12)16(19(23)24)18(25-11)21-17(22)13-5-3-2-4-6-13/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyAXAVXLULLJMBAQ-UHFFFAOYSA-N
XLogP5.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.85
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 139402372
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid
CID 46210702
2-[4-[(4-chlorobenzoyl)amino]butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55572331
N-[3-(hydrazinecarbonyl)-4,5-dimethylthiophen-2-yl]benzamide
CID 571260
5-methyl-4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxamide
CID 55571774
N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672995
N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4702234
5-methyl-2-[[4-[(2-oxopiperidin-1-yl)methyl]benzoyl]amino]-4-phenylthiophene-3-carboxamide
CID 154806999
4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide
CID 4905212
ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4765795
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid?
The IUPAC name of 2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid (CID 139391539) is 2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid?
The canonical SMILES for 2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid is Cc1sc(NC(=O)c2ccccc2)c(C(=O)O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid?
The InChIKey is AXAVXLULLJMBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3S/c1-11-15(12-7-9-14(20)10-8-12)16(19(23)24)18(25-11)21-17(22)13-5-3-2-4-6-13/h2-10H,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid?
2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid has a molecular weight of 371.85 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 139391539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).