N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide

C30H29ClN4O4S — CID 22574421

About N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide

N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide (PubChem CID 22574421) has the molecular formula C30H29ClN4O4S and a molecular weight of 577.11 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
• PubChem CID: 22574421
• Molecular Formula: C30H29ClN4O4S
• Molecular Weight: 577.11 g/mol
• Exact Mass: 576.16
• IUPAC Name: N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
• SMILES: CN(Cc1sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2c1CO)CC(O)c1ccc2ccccc2n1
• InChI: InChI=1S/C30H29ClN4O4S/c1-34(15-25(37)24-12-9-19-5-3-4-6-23(19)33-24)16-26-22(17-36)27-29(40-26)28(38)21(14-35(27)2)30(39)32-13-18-7-10-20(31)11-8-18/h3-12,14,25,36-37H,13,15-17H2,1-2H3,(H,32,39)
• InChIKey: FUDRXPRNVNXTJS-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.11
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide (CID 22574421) is N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide is CN(Cc1sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2c1CO)CC(O)c1ccc2ccccc2n1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?

The InChIKey is FUDRXPRNVNXTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O4S/c1-34(15-25(37)24-12-9-19-5-3-4-6-23(19)33-24)16-26-22(17-36)27-29(40-26)28(38)21(14-35(27)2)30(39)32-13-18-7-10-20(31)11-8-18/h3-12,14,25,36-37H,13,15-17H2,1-2H3,(H,32,39).

What are the key properties of N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?

N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 577.11 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[[(2-hydroxy-2-quinolin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 22574421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).