3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid

C17H17N3O5S — CID 3535870

IUPAC3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)c2nccnc2C(=O)O)sc2c1CCCC2
InChIInChI=1S/C17H17N3O5S/c1-2-25-17(24)11-9-5-3-4-6-10(9)26-15(11)20-14(21)12-13(16(22)23)19-8-7-18-12/h7-8H,2-6H2,1H3,(H,20,21)(H,22,23)
InChIKeyDTUJELMVBNOSPP-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.54
Rot. Bonds5

About 3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid

3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 3535870) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID3535870
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)c2nccnc2C(=O)O)sc2c1CCCC2
InChIInChI=1S/C17H17N3O5S/c1-2-25-17(24)11-9-5-3-4-6-10(9)26-15(11)20-14(21)12-13(16(22)23)19-8-7-18-12/h7-8H,2-6H2,1H3,(H,20,21)(H,22,23)
InChIKeyDTUJELMVBNOSPP-UHFFFAOYSA-N
XLogP2.54
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-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

Related Compounds

methyl 2-[(2-pyrazinylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 822711
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 2413606
Isopropyl 4-(3-methylphenyl)-2-[(2-pyrazinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1225702
[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950002
3-[[5-Ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 2814702
Isopropyl 5-methyl-4-phenyl-2-[(2-pyrazinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1028315
Ethyl 2-(isonicotinoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 719354
Methyl 4-phenyl-2-(pyrazin-2-ylcarbonylamino)thiophene-3-carboxylate
CID 2930795
Methyl 2-(pyrazine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 868640
Methyl 5-phenyl-2-[(2-pyrazinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1225615
4-((3-(Ethoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amino)-4-oxo-2-((pyridin-3-ylmethyl)amino)butanoic acid
CID 16800075
Ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3165336

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid (CID 3535870) is 3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid is CCOC(=O)c1c(NC(=O)c2nccnc2C(=O)O)sc2c1CCCC2.
What is the InChIKey of 3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is DTUJELMVBNOSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-2-25-17(24)11-9-5-3-4-6-10(9)26-15(11)20-14(21)12-13(16(22)23)19-8-7-18-12/h7-8H,2-6H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid?
3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 375.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 3535870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).