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

C28H30ClN3O3S — CID 22574398

IUPACN-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCc1c(CN(C)CC(O)Cc2ccccc2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12
InChIInChI=1S/C28H30ClN3O3S/c1-18-24(17-31(2)15-22(33)13-19-7-5-4-6-8-19)36-27-25(18)32(3)16-23(26(27)34)28(35)30-14-20-9-11-21(29)12-10-20/h4-12,16,22,33H,13-15,17H2,1-3H3,(H,30,35)
InChIKeyREEJIKVWHWUFRS-UHFFFAOYSA-N
MW524.09 g/mol
LogP4.53
Rot. Bonds9

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

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide (PubChem CID 22574398) has the molecular formula C28H30ClN3O3S and a molecular weight of 524.09 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
PubChem CID22574398
Molecular FormulaC28H30ClN3O3S
Molecular Weight524.09 g/mol
Exact Mass523.17
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCc1c(CN(C)CC(O)Cc2ccccc2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12
InChIInChI=1S/C28H30ClN3O3S/c1-18-24(17-31(2)15-22(33)13-19-7-5-4-6-8-19)36-27-25(18)32(3)16-23(26(27)34)28(35)30-14-20-9-11-21(29)12-10-20/h4-12,16,22,33H,13-15,17H2,1-3H3,(H,30,35)
InChIKeyREEJIKVWHWUFRS-UHFFFAOYSA-N
XLogP4.53
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.09
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 10239304
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-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-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]-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-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]-3,4-dimethyl-2-[[methyl-[(1S)-1-(2-oxopyrrolidin-3-yl)ethyl]amino]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 90836479
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
N-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 22574394
N-[(4-chlorophenyl)methyl]-2-[[(3-hydroxy-2-phenylpropyl)-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 10289061
N-[(4-chlorophenyl)methyl]-2-[[[2-(furan-3-yl)-2-hydroxyethyl]-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11283149

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide (CID 22574398) is N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-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-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide is Cc1c(CN(C)CC(O)Cc2ccccc2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is REEJIKVWHWUFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3S/c1-18-24(17-31(2)15-22(33)13-19-7-5-4-6-8-19)36-27-25(18)32(3)16-23(26(27)34)28(35)30-14-20-9-11-21(29)12-10-20/h4-12,16,22,33H,13-15,17H2,1-3H3,(H,30,35).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 524.09 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 22574398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).