N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone

C60H46ClF3N12O9S3 — CID 161028390

About N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone

N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone (PubChem CID 161028390) has the molecular formula C60H46ClF3N12O9S3 and a molecular weight of 1267.75 g/mol. Its IUPAC name is N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone.

Molecular Properties

• Compound Name: N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone
• PubChem CID: 161028390
• Molecular Formula: C60H46ClF3N12O9S3
• Molecular Weight: 1267.75 g/mol
• Exact Mass: 1266.23
• IUPAC Name: N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone
• SMILES: CC(=O)CC#N.CC(=O)c1c(-c2cnccn2)csc1N.CC(=O)c1c(-c2cnccn2)csc1NC(=O)c1cccc(F)c1.CC(=O)c1cnccn1.O=C(Cl)c1cccc(F)c1.O=C(Nc1scc(-c2cnccn2)c1C(=O)O)c1cccc(F)c1
• InChI: InChI=1S/C17H12FN3O2S.C16H10FN3O3S.C10H9N3OS.C7H4ClFO.C6H6N2O.C4H5NO/c1-10(22)15-13(14-8-19-5-6-20-14)9-24-17(15)21-16(23)11-3-2-4-12(18)7-11;17-10-3-1-2-9(6-10)14(21)20-15-13(16(22)23)11(8-24-15)12-7-18-4-5-19-12;1-6(14)9-7(5-15-10(9)11)8-4-12-2-3-13-8;8-7(10)5-2-1-3-6(9)4-5;1-5(9)6-4-7-2-3-8-6;1-4(6)2-3-5/h2-9H,1H3,(H,21,23);1-8H,(H,20,21)(H,22,23);2-5H,11H2,1H3;1-4H;2-4H,1H3;2H2,1H3
• InChIKey: TZHCLRPERVGKBS-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 333.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.75
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone?

The IUPAC name of N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone (CID 161028390) is N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone.

What is the SMILES notation for N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone?

The canonical SMILES for N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone is CC(=O)CC#N.CC(=O)c1c(-c2cnccn2)csc1N.CC(=O)c1c(-c2cnccn2)csc1NC(=O)c1cccc(F)c1.CC(=O)c1cnccn1.O=C(Cl)c1cccc(F)c1.O=C(Nc1scc(-c2cnccn2)c1C(=O)O)c1cccc(F)c1.

What is the InChIKey of N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone?

The InChIKey is TZHCLRPERVGKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2S.C16H10FN3O3S.C10H9N3OS.C7H4ClFO.C6H6N2O.C4H5NO/c1-10(22)15-13(14-8-19-5-6-20-14)9-24-17(15)21-16(23)11-3-2-4-12(18)7-11;17-10-3-1-2-9(6-10)14(21)20-15-13(16(22)23)11(8-24-15)12-7-18-4-5-19-12;1-6(14)9-7(5-15-10(9)11)8-4-12-2-3-13-8;8-7(10)5-2-1-3-6(9)4-5;1-5(9)6-4-7-2-3-8-6;1-4(6)2-3-5/h2-9H,1H3,(H,21,23);1-8H,(H,20,21)(H,22,23);2-5H,11H2,1H3;1-4H;2-4H,1H3;2H2,1H3.

What are the key properties of N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone?

N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone has a molecular weight of 1267.75 g/mol, XLogP of 12.46, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetyl-4-pyrazin-2-ylthiophen-2-yl)-3-fluorobenzamide;1-(2-amino-4-pyrazin-2-ylthiophen-3-yl)ethanone;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;3-fluorobenzoyl chloride;3-oxobutanenitrile;1-pyrazin-2-ylethanone is sourced from PubChem (CID 161028390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).