3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate

C79H89N15O8S3 — CID 159538661

About 3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate

3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate (PubChem CID 159538661) has the molecular formula C79H89N15O8S3 and a molecular weight of 1472.88 g/mol. Its IUPAC name is 3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 159538661
• Molecular Formula: C79H89N15O8S3
• Molecular Weight: 1472.88 g/mol
• Exact Mass: 1471.62
• IUPAC Name: 3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate
• SMILES: Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3)sc2n1.Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1.Cc1ccc2c(N)c(C(=O)O)sc2n1.NCCc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1
• InChI: InChI=1S/C29H31N5O3S.C21H25N5OS.C20H25N3O2.C9H8N2O2S/c1-20-7-12-24-25(30)26(38-28(24)32-20)27(35)31-14-13-21-8-10-23(11-9-21)33-15-17-34(18-16-33)29(36)37-19-22-5-3-2-4-6-22;1-14-2-7-17-18(22)19(28-21(17)25-14)20(27)24-9-8-15-3-5-16(6-4-15)26-12-10-23-11-13-26;21-11-10-17-6-8-19(9-7-17)22-12-14-23(15-13-22)20(24)25-16-18-4-2-1-3-5-18;1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4/h2-12H,13-19,30H2,1H3,(H,31,35);2-7,23H,8-13,22H2,1H3,(H,24,27);1-9H,10-16,21H2;2-3H,10H2,1H3,(H,12,13)
• InChIKey: MDXLAUOVDJNMEX-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 319.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1472.88
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of 3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate (CID 159538661) is 3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for 3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for 3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate is Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3)sc2n1.Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1.Cc1ccc2c(N)c(C(=O)O)sc2n1.NCCc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1.

What is the InChIKey of 3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate?

The InChIKey is MDXLAUOVDJNMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S.C21H25N5OS.C20H25N3O2.C9H8N2O2S/c1-20-7-12-24-25(30)26(38-28(24)32-20)27(35)31-14-13-21-8-10-23(11-9-21)33-15-17-34(18-16-33)29(36)37-19-22-5-3-2-4-6-22;1-14-2-7-17-18(22)19(28-21(17)25-14)20(27)24-9-8-15-3-5-16(6-4-15)26-12-10-23-11-13-26;21-11-10-17-6-8-19(9-7-17)22-12-14-23(15-13-22)20(24)25-16-18-4-2-1-3-5-18;1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4/h2-12H,13-19,30H2,1H3,(H,31,35);2-7,23H,8-13,22H2,1H3,(H,24,27);1-9H,10-16,21H2;2-3H,10H2,1H3,(H,12,13).

What are the key properties of 3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate?

3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate has a molecular weight of 1472.88 g/mol, XLogP of 11.72, 18 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid;benzyl 4-[4-(2-aminoethyl)phenyl]piperazine-1-carboxylate;benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 159538661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).