benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate

C29H31N5O3S — CID 153310992

About benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]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 153310992) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 153310992
• Molecular Formula: C29H31N5O3S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.21
• IUPAC Name: 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
• InChI: InChI=1S/C29H31N5O3S/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/h2-12H,13-19,30H2,1H3,(H,31,35)
• InChIKey: AXHYOUKBGASIBV-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 100.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate (CID 153310992) is 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 benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for 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.

What is the InChIKey of benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylate?

The InChIKey is AXHYOUKBGASIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/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/h2-12H,13-19,30H2,1H3,(H,31,35).

What are the key properties of benzyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]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 529.67 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 153310992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).