N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide

C21H19ClN2O3S — CID 70106442

IUPACN-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CC#CCO)sc21
InChIInChI=1S/C21H19ClN2O3S/c1-2-24-13-18(20(27)23-12-14-6-8-15(22)9-7-14)19(26)17-11-16(28-21(17)24)5-3-4-10-25/h6-9,11,13,25H,2,5,10,12H2,1H3,(H,23,27)
InChIKeyQWUNPUNGHLQOKR-UHFFFAOYSA-N
MW414.91 g/mol
LogP3.20
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide

N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide (PubChem CID 70106442) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
PubChem CID70106442
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC NameN-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CC#CCO)sc21
InChIInChI=1S/C21H19ClN2O3S/c1-2-24-13-18(20(27)23-12-14-6-8-15(22)9-7-14)19(26)17-11-16(28-21(17)24)5-3-4-10-25/h6-9,11,13,25H,2,5,10,12H2,1H3,(H,23,27)
InChIKeyQWUNPUNGHLQOKR-UHFFFAOYSA-N
XLogP3.20
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide
CID 57055908
N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-4-oxo-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
CID 6482396
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
N-[(4-chlorophenyl)methyl]-2-iodo-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 10095695
N-[(4-chlorophenyl)methyl]-2-[[3-(ethoxyamino)-2-oxopropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 91316836
N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxyprop-1-ynyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide
CID 10113693
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]-7-(2,3-dihydroxypropyl)-2-[[[(3R)-3-(furan-2-yl)-3-hydroxypropyl]amino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 20847446
N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11283366
2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 15959364
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide (CID 70106442) is N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide is CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CC#CCO)sc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is QWUNPUNGHLQOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-2-24-13-18(20(27)23-12-14-6-8-15(22)9-7-14)19(26)17-11-16(28-21(17)24)5-3-4-10-25/h6-9,11,13,25H,2,5,10,12H2,1H3,(H,23,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide?
N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 414.91 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 70106442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).