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

C24H24ClN5O3S — CID 22563231

IUPACN-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCN(Cc1cc2c(s1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C)CC(O)c1ncccn1
InChIInChI=1S/C24H24ClN5O3S/c1-29(14-20(31)23-26-8-3-9-27-23)12-17-10-19-22(34-17)21(32)18(13-30(19)2)24(33)28-11-15-4-6-16(25)7-5-15/h3-10,13,20,31H,11-12,14H2,1-2H3,(H,28,33)
InChIKeyUDRQIAVBONLIBF-UHFFFAOYSA-N
MW498.01 g/mol
LogP3.14
Rot. Bonds8

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

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide (PubChem CID 22563231) has the molecular formula C24H24ClN5O3S and a molecular weight of 498.01 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
PubChem CID22563231
Molecular FormulaC24H24ClN5O3S
Molecular Weight498.01 g/mol
Exact Mass497.13
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCN(Cc1cc2c(s1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C)CC(O)c1ncccn1
InChIInChI=1S/C24H24ClN5O3S/c1-29(14-20(31)23-26-8-3-9-27-23)12-17-10-19-22(34-17)21(32)18(13-30(19)2)24(33)28-11-15-4-6-16(25)7-5-15/h3-10,13,20,31H,11-12,14H2,1-2H3,(H,28,33)
InChIKeyUDRQIAVBONLIBF-UHFFFAOYSA-N
XLogP3.14
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide (CID 22563231) is N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide is CN(Cc1cc2c(s1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C)CC(O)c1ncccn1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is UDRQIAVBONLIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3S/c1-29(14-20(31)23-26-8-3-9-27-23)12-17-10-19-22(34-17)21(32)18(13-30(19)2)24(33)28-11-15-4-6-16(25)7-5-15/h3-10,13,20,31H,11-12,14H2,1-2H3,(H,28,33).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 498.01 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 22563231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).