5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide

C23H21N3O2S2 — CID 71762646

About 5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide

5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide (PubChem CID 71762646) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide
• PubChem CID: 71762646
• Molecular Formula: C23H21N3O2S2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.11
• IUPAC Name: 5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide
• SMILES: CC(=O)c1sc(Nc2ccccc2)c(C(=O)Nc2sc3c(c2C#N)CCCC3)c1C
• InChI: InChI=1S/C23H21N3O2S2/c1-13-19(23(30-20(13)14(2)27)25-15-8-4-3-5-9-15)21(28)26-22-17(12-24)16-10-6-7-11-18(16)29-22/h3-5,8-9,25H,6-7,10-11H2,1-2H3,(H,26,28)
• InChIKey: ZUHGBBUQRWBLCJ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide?

The IUPAC name of 5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide (CID 71762646) is 5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide.

What is the SMILES notation for 5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide?

The canonical SMILES for 5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide is CC(=O)c1sc(Nc2ccccc2)c(C(=O)Nc2sc3c(c2C#N)CCCC3)c1C.

What is the InChIKey of 5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide?

The InChIKey is ZUHGBBUQRWBLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-13-19(23(30-20(13)14(2)27)25-15-8-4-3-5-9-15)21(28)26-22-17(12-24)16-10-6-7-11-18(16)29-22/h3-5,8-9,25H,6-7,10-11H2,1-2H3,(H,26,28).

What are the key properties of 5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide?

5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 71762646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).