N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide

C25H27ClN4O4S — CID 142869699

About N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide

N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide (PubChem CID 142869699) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide
• PubChem CID: 142869699
• Molecular Formula: C25H27ClN4O4S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.14
• IUPAC Name: N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1)c1cn(CCO)c2c(c1=O)CC(CNC[C@@H](O)c1ccccn1)S2
• InChI: InChI=1S/C25H27ClN4O4S/c26-17-6-4-16(5-7-17)12-29-24(34)20-15-30(9-10-31)25-19(23(20)33)11-18(35-25)13-27-14-22(32)21-3-1-2-8-28-21/h1-8,15,18,22,27,31-32H,9-14H2,(H,29,34)/t18?,22-/m1/s1
• InChIKey: BUEMXULELBEDGX-LMNIDFBRSA-N
• XLogP: 2.16
• TPSA: 116.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide (CID 142869699) is N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cn(CCO)c2c(c1=O)CC(CNC[C@@H](O)c1ccccn1)S2.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide?

The InChIKey is BUEMXULELBEDGX-LMNIDFBRSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c26-17-6-4-16(5-7-17)12-29-24(34)20-15-30(9-10-31)25-19(23(20)33)11-18(35-25)13-27-14-22(32)21-3-1-2-8-28-21/h1-8,15,18,22,27,31-32H,9-14H2,(H,29,34)/t18?,22-/m1/s1.

What are the key properties of N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide?

N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 515.04 g/mol, XLogP of 2.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-4-oxo-2,3-dihydrothieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 142869699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).