N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide

C20H17ClN2O2S — CID 57055908

IUPACN-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide
SMILESCC#Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(CC)c2s1
InChIInChI=1S/C20H17ClN2O2S/c1-3-5-15-10-16-18(24)17(12-23(4-2)20(16)26-15)19(25)22-11-13-6-8-14(21)9-7-13/h6-10,12H,4,11H2,1-2H3,(H,22,25)
InChIKeyWBCSCUQHFSFQFG-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.04
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide

N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide (PubChem CID 57055908) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide
PubChem CID57055908
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC NameN-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide
SMILESCC#Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(CC)c2s1
InChIInChI=1S/C20H17ClN2O2S/c1-3-5-15-10-16-18(24)17(12-23(4-2)20(16)26-15)19(25)22-11-13-6-8-14(21)9-7-13/h6-10,12H,4,11H2,1-2H3,(H,22,25)
InChIKeyWBCSCUQHFSFQFG-UHFFFAOYSA-N
XLogP4.04
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 70106442
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-iodo-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 10095695
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-[[3-(ethoxyamino)-2-oxopropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 91316836
tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(2-hydroxyethynyl)-4-oxoquinolin-1-yl]acetate
CID 142006217
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-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 22498719
N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide
CID 160855736
6-chloro-1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
CID 30132214
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide (CID 57055908) is N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide is CC#Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(CC)c2s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is WBCSCUQHFSFQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c1-3-5-15-10-16-18(24)17(12-23(4-2)20(16)26-15)19(25)22-11-13-6-8-14(21)9-7-13/h6-10,12H,4,11H2,1-2H3,(H,22,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide?
N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 384.89 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-7-ethyl-4-oxo-2-prop-1-ynylthieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 57055908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).