4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid

C21H14F2N2O3S — CID 53380627

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cccc4cc[nH]c34)c2C(=O)O)c(F)c1F
InChIInChI=1S/C21H14F2N2O3S/c1-10-5-6-12(17(23)16(10)22)14-9-29-20(15(14)21(27)28)25-19(26)13-4-2-3-11-7-8-24-18(11)13/h2-9,24H,1H3,(H,25,26)(H,27,28)
InChIKeyXDGXUMRLEWCLEE-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.43
Rot. Bonds4

About 4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid

4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 53380627) has the molecular formula C21H14F2N2O3S and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid
PubChem CID53380627
Molecular FormulaC21H14F2N2O3S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cccc4cc[nH]c34)c2C(=O)O)c(F)c1F
InChIInChI=1S/C21H14F2N2O3S/c1-10-5-6-12(17(23)16(10)22)14-9-29-20(15(14)21(27)28)25-19(26)13-4-2-3-11-7-8-24-18(11)13/h2-9,24H,1H3,(H,25,26)(H,27,28)
InChIKeyXDGXUMRLEWCLEE-UHFFFAOYSA-N
XLogP5.43
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4095436
ethyl 2-(2-((1H-indol-3-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4178118
ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 4693061
Ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5019563
methyl 2-(2-(1H-indol-7-yl)acetamido)-4-methylthiophene-3-carboxylate
CID 53319945
2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 71295840
5-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-1H-indole-3-carboxylic acid
CID 156011972
US20240002339, Example 67
CID 170655476
US20240002339, Example 40
CID 171034149
US20240002339, Example 46
CID 171034155
2-(1H-Indole-3-carboxamido)benzoic acid
CID 28370180
2-[[1-(1,3-Thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid
CID 172688327

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid (CID 53380627) is 4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3cccc4cc[nH]c34)c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is XDGXUMRLEWCLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O3S/c1-10-5-6-12(17(23)16(10)22)14-9-29-20(15(14)21(27)28)25-19(26)13-4-2-3-11-7-8-24-18(11)13/h2-9,24H,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 412.42 g/mol, XLogP of 5.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 53380627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).