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

C25H26ClN5O3S — CID 10239304

IUPACN-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCc1c(CN(C)CC(O)c2ncccn2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12
InChIInChI=1S/C25H26ClN5O3S/c1-15-20(14-30(2)13-19(32)24-27-9-4-10-28-24)35-23-21(15)31(3)12-18(22(23)33)25(34)29-11-16-5-7-17(26)8-6-16/h4-10,12,19,32H,11,13-14H2,1-3H3,(H,29,34)
InChIKeyYMBUOGWAXDBJTD-UHFFFAOYSA-N
MW512.04 g/mol
LogP3.45
Rot. Bonds8

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

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide (PubChem CID 10239304) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
PubChem CID10239304
Molecular FormulaC25H26ClN5O3S
Molecular Weight512.04 g/mol
Exact Mass511.14
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCc1c(CN(C)CC(O)c2ncccn2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12
InChIInChI=1S/C25H26ClN5O3S/c1-15-20(14-30(2)13-19(32)24-27-9-4-10-28-24)35-23-21(15)31(3)12-18(22(23)33)25(34)29-11-16-5-7-17(26)8-6-16/h4-10,12,19,32H,11,13-14H2,1-3H3,(H,29,34)
InChIKeyYMBUOGWAXDBJTD-UHFFFAOYSA-N
XLogP3.45
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.04
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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]-3,4-dimethyl-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]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide (CID 10239304) is N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-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]-3,4-dimethyl-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]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide is Cc1c(CN(C)CC(O)c2ncccn2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is YMBUOGWAXDBJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-15-20(14-30(2)13-19(32)24-27-9-4-10-28-24)35-23-21(15)31(3)12-18(22(23)33)25(34)29-11-16-5-7-17(26)8-6-16/h4-10,12,19,32H,11,13-14H2,1-3H3,(H,29,34).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 512.04 g/mol, XLogP of 3.45, 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]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 10239304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).