N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide

C26H28ClN3O6S — CID 20847446

About N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide

N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide (PubChem CID 20847446) has the molecular formula C26H28ClN3O6S and a molecular weight of 546.05 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide
• PubChem CID: 20847446
• Molecular Formula: C26H28ClN3O6S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.14
• IUPAC Name: N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1)c1cn(CC(O)CO)c2sc(CNCC[C@@H](O)c3ccco3)cc2c1=O
• InChI: InChI=1S/C26H28ClN3O6S/c27-17-5-3-16(4-6-17)11-29-25(35)21-14-30(13-18(32)15-31)26-20(24(21)34)10-19(37-26)12-28-8-7-22(33)23-2-1-9-36-23/h1-6,9-10,14,18,22,28,31-33H,7-8,11-13,15H2,(H,29,35)/t18?,22-/m1/s1
• InChIKey: HVPZDNRTIGZDGQ-LMNIDFBRSA-N
• XLogP: 2.81
• TPSA: 136.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide (CID 20847446) is N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cn(CC(O)CO)c2sc(CNCC[C@@H](O)c3ccco3)cc2c1=O.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide?

The InChIKey is HVPZDNRTIGZDGQ-LMNIDFBRSA-N. The full InChI is InChI=1S/C26H28ClN3O6S/c27-17-5-3-16(4-6-17)11-29-25(35)21-14-30(13-18(32)15-31)26-20(24(21)34)10-19(37-26)12-28-8-7-22(33)23-2-1-9-36-23/h1-6,9-10,14,18,22,28,31-33H,7-8,11-13,15H2,(H,29,35)/t18?,22-/m1/s1.

What are the key properties of N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide?

N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 546.05 g/mol, XLogP of 2.81, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 20847446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).