4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid

C22H16FNO4S — CID 89458543

IUPAC4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cc4c(cc3O)CC=C4)c2C(=O)O)c(F)c1
InChIInChI=1S/C22H16FNO4S/c1-11-5-6-14(17(23)7-11)16-10-29-21(19(16)22(27)28)24-20(26)15-8-12-3-2-4-13(12)9-18(15)25/h2-3,5-10,25H,4H2,1H3,(H,24,26)(H,27,28)
InChIKeyABTZRUILADIFQQ-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.09
Rot. Bonds4

About 4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid

4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 89458543) has the molecular formula C22H16FNO4S and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID89458543
Molecular FormulaC22H16FNO4S
Molecular Weight409.44 g/mol
Exact Mass409.08
IUPAC Name4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cc4c(cc3O)CC=C4)c2C(=O)O)c(F)c1
InChIInChI=1S/C22H16FNO4S/c1-11-5-6-14(17(23)7-11)16-10-29-21(19(16)22(27)28)24-20(26)15-8-12-3-2-4-13(12)9-18(15)25/h2-3,5-10,25H,4H2,1H3,(H,24,26)(H,27,28)
InChIKeyABTZRUILADIFQQ-UHFFFAOYSA-N
XLogP5.09
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid (CID 89458543) is 4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3cc4c(cc3O)CC=C4)c2C(=O)O)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is ABTZRUILADIFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO4S/c1-11-5-6-14(17(23)7-11)16-10-29-21(19(16)22(27)28)24-20(26)15-8-12-3-2-4-13(12)9-18(15)25/h2-3,5-10,25H,4H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid?
4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 5.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylphenyl)-2-[(6-hydroxy-1H-indene-5-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 89458543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).