4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid

C18H14FN3O3S — CID 143950052

IUPAC4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1ncc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)c(C)n1
InChIInChI=1S/C18H14FN3O3S/c1-9-13(7-20-10(2)21-9)14-8-26-17(15(14)18(24)25)22-16(23)11-4-3-5-12(19)6-11/h3-8H,1-2H3,(H,22,23)(H,24,25)
InChIKeyPGKGUVHCWJCIAU-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.91
Rot. Bonds4

About 4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid

4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 143950052) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID143950052
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1ncc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)c(C)n1
InChIInChI=1S/C18H14FN3O3S/c1-9-13(7-20-10(2)21-9)14-8-26-17(15(14)18(24)25)22-16(23)11-4-3-5-12(19)6-11/h3-8H,1-2H3,(H,22,23)(H,24,25)
InChIKeyPGKGUVHCWJCIAU-UHFFFAOYSA-N
XLogP3.91
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (CID 143950052) is 4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is Cc1ncc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)c(C)n1.
What is the InChIKey of 4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is PGKGUVHCWJCIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c1-9-13(7-20-10(2)21-9)14-8-26-17(15(14)18(24)25)22-16(23)11-4-3-5-12(19)6-11/h3-8H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylpyrimidin-5-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 143950052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).