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

C26H27FN4O3S — CID 22574312

IUPACN-[(4-fluorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCc1c(CN(C)CC(O)c2ccccn2)sc2c(=O)c(C(=O)NCc3ccc(F)cc3)cn(C)c12
InChIInChI=1S/C26H27FN4O3S/c1-16-22(15-30(2)14-21(32)20-6-4-5-11-28-20)35-25-23(16)31(3)13-19(24(25)33)26(34)29-12-17-7-9-18(27)10-8-17/h4-11,13,21,32H,12,14-15H2,1-3H3,(H,29,34)
InChIKeyREMOETSSXIMNJL-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.54
Rot. Bonds8

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

N-[(4-fluorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide (PubChem CID 22574312) has the molecular formula C26H27FN4O3S and a molecular weight of 494.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
PubChem CID22574312
Molecular FormulaC26H27FN4O3S
Molecular Weight494.59 g/mol
Exact Mass494.18
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCc1c(CN(C)CC(O)c2ccccn2)sc2c(=O)c(C(=O)NCc3ccc(F)cc3)cn(C)c12
InChIInChI=1S/C26H27FN4O3S/c1-16-22(15-30(2)14-21(32)20-6-4-5-11-28-20)35-25-23(16)31(3)13-19(24(25)33)26(34)29-12-17-7-9-18(27)10-8-17/h4-11,13,21,32H,12,14-15H2,1-3H3,(H,29,34)
InChIKeyREMOETSSXIMNJL-UHFFFAOYSA-N
XLogP3.54
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide (CID 22574312) is N-[(4-fluorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide is Cc1c(CN(C)CC(O)c2ccccn2)sc2c(=O)c(C(=O)NCc3ccc(F)cc3)cn(C)c12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is REMOETSSXIMNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3S/c1-16-22(15-30(2)14-21(32)20-6-4-5-11-28-20)35-25-23(16)31(3)13-19(24(25)33)26(34)29-12-17-7-9-18(27)10-8-17/h4-11,13,21,32H,12,14-15H2,1-3H3,(H,29,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
N-[(4-fluorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 494.59 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 22574312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).