2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide

C29H31FN4O4S — CID 10218342

IUPAC2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCC(=O)Nc1ccc(C(O)CN(C)Cc2sc3c(=O)c(C(=O)NCc4ccc(F)cc4)cn(C)c3c2C)cc1
InChIInChI=1S/C29H31FN4O4S/c1-17-25(16-33(3)15-24(36)20-7-11-22(12-8-20)32-18(2)35)39-28-26(17)34(4)14-23(27(28)37)29(38)31-13-19-5-9-21(30)10-6-19/h5-12,14,24,36H,13,15-16H2,1-4H3,(H,31,38)(H,32,35)
InChIKeySLYYCYJZMRALNV-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.10
Rot. Bonds9

About 2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide

2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide (PubChem CID 10218342) has the molecular formula C29H31FN4O4S and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
PubChem CID10218342
Molecular FormulaC29H31FN4O4S
Molecular Weight550.66 g/mol
Exact Mass550.21
IUPAC Name2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCC(=O)Nc1ccc(C(O)CN(C)Cc2sc3c(=O)c(C(=O)NCc4ccc(F)cc4)cn(C)c3c2C)cc1
InChIInChI=1S/C29H31FN4O4S/c1-17-25(16-33(3)15-24(36)20-7-11-22(12-8-20)32-18(2)35)39-28-26(17)34(4)14-23(27(28)37)29(38)31-13-19-5-9-21(30)10-6-19/h5-12,14,24,36H,13,15-16H2,1-4H3,(H,31,38)(H,32,35)
InChIKeySLYYCYJZMRALNV-UHFFFAOYSA-N
XLogP4.10
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 10218486
N-[(4-fluorophenyl)methyl]-2-[[[2-hydroxy-2-(1H-pyrazol-5-yl)ethyl]-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 22574310
N-[(4-chlorophenyl)methyl]-2-[[2-hydroxypropyl(methyl)amino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 22574422
N-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 22574394
N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 10239304
N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(1H-pyrazol-5-yl)ethyl]-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 10311302
N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 22574398
N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide;2-methoxyethyl(trimethyl)-λ4-sulfane
CID 142265590
N-[(4-chlorophenyl)methyl]-2-[[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 10152306
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
N-[(4-chlorophenyl)methyl]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 90836479
N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(2,4,6-trifluorophenyl)ethyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 22498724

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of 2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide (CID 10218342) is 2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for 2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for 2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide is CC(=O)Nc1ccc(C(O)CN(C)Cc2sc3c(=O)c(C(=O)NCc4ccc(F)cc4)cn(C)c3c2C)cc1.
What is the InChIKey of 2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is SLYYCYJZMRALNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4S/c1-17-25(16-33(3)15-24(36)20-7-11-22(12-8-20)32-18(2)35)39-28-26(17)34(4)14-23(27(28)37)29(38)31-13-19-5-9-21(30)10-6-19/h5-12,14,24,36H,13,15-16H2,1-4H3,(H,31,38)(H,32,35).
What are the key properties of 2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-acetamidophenyl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 10218342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).