2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid

C17H13FN2O3S — CID 91038346

IUPAC2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)[nH]1
InChIInChI=1S/C17H13FN2O3S/c1-9-5-6-13(19-9)12-8-24-16(14(12)17(22)23)20-15(21)10-3-2-4-11(18)7-10/h2-8,19H,1H3,(H,20,21)(H,22,23)
InChIKeyFBMHQYILRPQSQB-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.14
Rot. Bonds4

About 2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid

2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid (PubChem CID 91038346) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid
PubChem CID91038346
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)[nH]1
InChIInChI=1S/C17H13FN2O3S/c1-9-5-6-13(19-9)12-8-24-16(14(12)17(22)23)20-15(21)10-3-2-4-11(18)7-10/h2-8,19H,1H3,(H,20,21)(H,22,23)
InChIKeyFBMHQYILRPQSQB-UHFFFAOYSA-N
XLogP4.14
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid (CID 91038346) is 2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)[nH]1.
What is the InChIKey of 2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid?
The InChIKey is FBMHQYILRPQSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c1-9-5-6-13(19-9)12-8-24-16(14(12)17(22)23)20-15(21)10-3-2-4-11(18)7-10/h2-8,19H,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid?
2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorobenzoyl)amino]-4-(5-methyl-1H-pyrrol-2-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 91038346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).