[4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride

C25H24Cl2N4O5S — CID 126662767

About [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride

[4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride (PubChem CID 126662767) has the molecular formula C25H24Cl2N4O5S and a molecular weight of 563.46 g/mol. Its IUPAC name is [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride.

Molecular Properties

• Compound Name: [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride
• PubChem CID: 126662767
• Molecular Formula: C25H24Cl2N4O5S
• Molecular Weight: 563.46 g/mol
• Exact Mass: 562.08
• IUPAC Name: [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride
• SMILES: Cl.Nc1ncc(OC(=O)NCCCO)c2scc(COc3cccc(NC(=O)c4ccc(Cl)cc4)c3)c12
• InChI: InChI=1S/C25H23ClN4O5S.ClH/c26-17-7-5-15(6-8-17)24(32)30-18-3-1-4-19(11-18)34-13-16-14-36-22-20(12-29-23(27)21(16)22)35-25(33)28-9-2-10-31;/h1,3-8,11-12,14,31H,2,9-10,13H2,(H2,27,29)(H,28,33)(H,30,32);1H
• InChIKey: ZACRAXUBTXVNHM-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 135.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.46
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride?

The IUPAC name of [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride (CID 126662767) is [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride.

What is the SMILES notation for [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride?

The canonical SMILES for [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride is Cl.Nc1ncc(OC(=O)NCCCO)c2scc(COc3cccc(NC(=O)c4ccc(Cl)cc4)c3)c12.

What is the InChIKey of [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride?

The InChIKey is ZACRAXUBTXVNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5S.ClH/c26-17-7-5-15(6-8-17)24(32)30-18-3-1-4-19(11-18)34-13-16-14-36-22-20(12-29-23(27)21(16)22)35-25(33)28-9-2-10-31;/h1,3-8,11-12,14,31H,2,9-10,13H2,(H2,27,29)(H,28,33)(H,30,32);1H.

What are the key properties of [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride?

[4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride has a molecular weight of 563.46 g/mol, XLogP of 5.26, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-3-[[3-[(4-chlorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(3-hydroxypropyl)carbamate;hydrochloride is sourced from PubChem (CID 126662767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).