3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid

C19H14FN3O5S — CID 3531093

IUPAC3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C19H14FN3O5S/c1-2-28-19(27)13-12(10-3-5-11(20)6-4-10)9-29-17(13)23-16(24)14-15(18(25)26)22-8-7-21-14/h3-9H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyINLNIAMIFARDAI-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.47
Rot. Bonds6

About 3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid

3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 3531093) has the molecular formula C19H14FN3O5S and a molecular weight of 415.40 g/mol. Its IUPAC name is 3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID3531093
Molecular FormulaC19H14FN3O5S
Molecular Weight415.40 g/mol
Exact Mass415.06
IUPAC Name3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C19H14FN3O5S/c1-2-28-19(27)13-12(10-3-5-11(20)6-4-10)9-29-17(13)23-16(24)14-15(18(25)26)22-8-7-21-14/h3-9H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyINLNIAMIFARDAI-UHFFFAOYSA-N
XLogP3.47
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid (CID 3531093) is 3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1nccnc1C(=O)O.
What is the InChIKey of 3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is INLNIAMIFARDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O5S/c1-2-28-19(27)13-12(10-3-5-11(20)6-4-10)9-29-17(13)23-16(24)14-15(18(25)26)22-8-7-21-14/h3-9H,2H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid?
3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 415.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 3531093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).