N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide

C25H25ClN4O3S — CID 10391156

IUPACN-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
SMILESCN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccccn1
InChIInChI=1S/C25H25ClN4O3S/c1-29(15-22(31)21-5-3-4-10-27-21)13-18-11-19-23(32)20(14-30(2)25(19)34-18)24(33)28-12-16-6-8-17(26)9-7-16/h3-11,14,22,31H,12-13,15H2,1-2H3,(H,28,33)
InChIKeyVAYIGLMTVWGCSS-UHFFFAOYSA-N
MW497.02 g/mol
LogP3.74
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide (PubChem CID 10391156) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
PubChem CID10391156
Molecular FormulaC25H25ClN4O3S
Molecular Weight497.02 g/mol
Exact Mass496.13
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
SMILESCN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccccn1
InChIInChI=1S/C25H25ClN4O3S/c1-29(15-22(31)21-5-3-4-10-27-21)13-18-11-19-23(32)20(14-30(2)25(19)34-18)24(33)28-12-16-6-8-17(26)9-7-16/h3-11,14,22,31H,12-13,15H2,1-2H3,(H,28,33)
InChIKeyVAYIGLMTVWGCSS-UHFFFAOYSA-N
XLogP3.74
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide (CID 10391156) is N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide is CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccccn1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is VAYIGLMTVWGCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-29(15-22(31)21-5-3-4-10-27-21)13-18-11-19-23(32)20(14-30(2)25(19)34-18)24(33)28-12-16-6-8-17(26)9-7-16/h3-11,14,22,31H,12-13,15H2,1-2H3,(H,28,33).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 10391156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).