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

C17H15N5O4S — CID 72734481

IUPAC3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCc1noc(-c2c(NC(=O)c3nccnc3C(=O)O)sc3c2CCCC3)n1
InChIInChI=1S/C17H15N5O4S/c1-8-20-15(26-22-8)11-9-4-2-3-5-10(9)27-16(11)21-14(23)12-13(17(24)25)19-7-6-18-12/h6-7H,2-5H2,1H3,(H,21,23)(H,24,25)
InChIKeyBUESWAKHNCQTKZ-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.73
Rot. Bonds4

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

3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 72734481) has the molecular formula C17H15N5O4S and a molecular weight of 385.41 g/mol. Its IUPAC name is 3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID72734481
Molecular FormulaC17H15N5O4S
Molecular Weight385.41 g/mol
Exact Mass385.08
IUPAC Name3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCc1noc(-c2c(NC(=O)c3nccnc3C(=O)O)sc3c2CCCC3)n1
InChIInChI=1S/C17H15N5O4S/c1-8-20-15(26-22-8)11-9-4-2-3-5-10(9)27-16(11)21-14(23)12-13(17(24)25)19-7-6-18-12/h6-7H,2-5H2,1H3,(H,21,23)(H,24,25)
InChIKeyBUESWAKHNCQTKZ-UHFFFAOYSA-N
XLogP2.73
TPSA131.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid (CID 72734481) is 3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid is Cc1noc(-c2c(NC(=O)c3nccnc3C(=O)O)sc3c2CCCC3)n1.
What is the InChIKey of 3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is BUESWAKHNCQTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4S/c1-8-20-15(26-22-8)11-9-4-2-3-5-10(9)27-16(11)21-14(23)12-13(17(24)25)19-7-6-18-12/h6-7H,2-5H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid?
3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 385.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 72734481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).