N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide

C26H25ClN2O4S — CID 11283366

IUPACN-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(COCC[C@@H](O)c3ccccc3)sc21
InChIInChI=1S/C26H25ClN2O4S/c1-29-15-22(25(32)28-14-17-7-9-19(27)10-8-17)24(31)21-13-20(34-26(21)29)16-33-12-11-23(30)18-5-3-2-4-6-18/h2-10,13,15,23,30H,11-12,14,16H2,1H3,(H,28,32)/t23-/m1/s1
InChIKeyDYEQFIZCFMHZOI-HSZRJFAPSA-N
MW497.02 g/mol
LogP4.82
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide

N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide (PubChem CID 11283366) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
PubChem CID11283366
Molecular FormulaC26H25ClN2O4S
Molecular Weight497.02 g/mol
Exact Mass496.12
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(COCC[C@@H](O)c3ccccc3)sc21
InChIInChI=1S/C26H25ClN2O4S/c1-29-15-22(25(32)28-14-17-7-9-19(27)10-8-17)24(31)21-13-20(34-26(21)29)16-33-12-11-23(30)18-5-3-2-4-6-18/h2-10,13,15,23,30H,11-12,14,16H2,1H3,(H,28,32)/t23-/m1/s1
InChIKeyDYEQFIZCFMHZOI-HSZRJFAPSA-N
XLogP4.82
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[[(2S)-2-(3-cyanophenyl)-2-hydroxyethoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11237516
N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide
CID 11421771
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]-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
CID 10095695
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CID 11283149
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-[[(2R)-2-[(S)-hydroxy(phenyl)methyl]pyrrolidin-1-yl]methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide
CID 20744384
N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyridin-2-ylethyl)amino]methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide
CID 142869691

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide (CID 11283366) is N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide is Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(COCC[C@@H](O)c3ccccc3)sc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is DYEQFIZCFMHZOI-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c1-29-15-22(25(32)28-14-17-7-9-19(27)10-8-17)24(31)21-13-20(34-26(21)29)16-33-12-11-23(30)18-5-3-2-4-6-18/h2-10,13,15,23,30H,11-12,14,16H2,1H3,(H,28,32)/t23-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 4.82, 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-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 11283366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).