2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide

C26H37N7O2S — CID 162375988

About 2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide

2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (PubChem CID 162375988) has the molecular formula C26H37N7O2S and a molecular weight of 511.70 g/mol. Its IUPAC name is 2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
• PubChem CID: 162375988
• Molecular Formula: C26H37N7O2S
• Molecular Weight: 511.70 g/mol
• Exact Mass: 511.27
• IUPAC Name: 2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
• SMILES: CN(C)CCOc1cc(C(N)NC(=O)C2(C)CCCc3sc(N)c(C#N)c32)cc(N2CCNCC2)c1
• InChI: InChI=1S/C26H37N7O2S/c1-26(6-4-5-21-22(26)20(16-27)24(29)36-21)25(34)31-23(28)17-13-18(33-9-7-30-8-10-33)15-19(14-17)35-12-11-32(2)3/h13-15,23,30H,4-12,28-29H2,1-3H3,(H,31,34)
• InChIKey: IYDJQGSUSATAJL-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 132.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.70
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The IUPAC name of 2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (CID 162375988) is 2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.

What is the SMILES notation for 2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The canonical SMILES for 2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is CN(C)CCOc1cc(C(N)NC(=O)C2(C)CCCc3sc(N)c(C#N)c32)cc(N2CCNCC2)c1.

What is the InChIKey of 2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The InChIKey is IYDJQGSUSATAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O2S/c1-26(6-4-5-21-22(26)20(16-27)24(29)36-21)25(34)31-23(28)17-13-18(33-9-7-30-8-10-33)15-19(14-17)35-12-11-32(2)3/h13-15,23,30H,4-12,28-29H2,1-3H3,(H,31,34).

What are the key properties of 2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide has a molecular weight of 511.70 g/mol, XLogP of 1.92, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[amino-[3-[2-(dimethylamino)ethoxy]-5-piperazin-1-ylphenyl]methyl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 162375988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).