N-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide

C26H22ClN3O4S — CID 11237516

IUPACN-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(COC[C@@H](O)c3cccc(C#N)c3)sc21
InChIInChI=1S/C26H22ClN3O4S/c1-30-13-22(25(33)29-12-16-5-7-19(27)8-6-16)24(32)21-10-20(35-26(21)30)14-34-15-23(31)18-4-2-3-17(9-18)11-28/h2-10,13,23,31H,12,14-15H2,1H3,(H,29,33)/t23-/m1/s1
InChIKeyBFJGPRLQZCXDNY-HSZRJFAPSA-N
MW508.00 g/mol
LogP4.31
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide

N-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide (PubChem CID 11237516) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
PubChem CID11237516
Molecular FormulaC26H22ClN3O4S
Molecular Weight508.00 g/mol
Exact Mass507.10
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(COC[C@@H](O)c3cccc(C#N)c3)sc21
InChIInChI=1S/C26H22ClN3O4S/c1-30-13-22(25(33)29-12-16-5-7-19(27)8-6-16)24(32)21-10-20(35-26(21)30)14-34-15-23(31)18-4-2-3-17(9-18)11-28/h2-10,13,23,31H,12,14-15H2,1H3,(H,29,33)/t23-/m1/s1
InChIKeyBFJGPRLQZCXDNY-HSZRJFAPSA-N
XLogP4.31
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate
CID 11410133
N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11283366
N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11785823
N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide
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N-[(4-chlorophenyl)methyl]-2-[[3-(ethoxyamino)-2-oxopropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 91316836
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CID 5276326
N-[(4-chlorophenyl)methyl]-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 142869701
N-[(4-chlorophenyl)methyl]-2-iodo-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
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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
N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-[(S)-hydroxy(phenyl)methyl]pyrrolidin-1-yl]methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide
CID 20744384
2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-N-[(4-methylphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 142869676
N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-4-oxo-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide (CID 11237516) is N-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide is Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(COC[C@@H](O)c3cccc(C#N)c3)sc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is BFJGPRLQZCXDNY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-30-13-22(25(33)29-12-16-5-7-19(27)8-6-16)24(32)21-10-20(35-26(21)30)14-34-15-23(31)18-4-2-3-17(9-18)11-28/h2-10,13,23,31H,12,14-15H2,1H3,(H,29,33)/t23-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 508.00 g/mol, XLogP of 4.31, 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-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 11237516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).