3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide

C17H14ClN5O2S — CID 22574304

IUPAC3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2scc(CN=[N+]=[N-])c21
InChIInChI=1S/C17H14ClN5O2S/c1-23-8-13(17(25)20-6-10-2-4-12(18)5-3-10)15(24)16-14(23)11(9-26-16)7-21-22-19/h2-5,8-9H,6-7H2,1H3,(H,20,25)
InChIKeyKZRXZSZRZFRWJH-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.99
Rot. Bonds5

About 3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide

3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide (PubChem CID 22574304) has the molecular formula C17H14ClN5O2S and a molecular weight of 387.85 g/mol. Its IUPAC name is 3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
PubChem CID22574304
Molecular FormulaC17H14ClN5O2S
Molecular Weight387.85 g/mol
Exact Mass387.06
IUPAC Name3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2scc(CN=[N+]=[N-])c21
InChIInChI=1S/C17H14ClN5O2S/c1-23-8-13(17(25)20-6-10-2-4-12(18)5-3-10)15(24)16-14(23)11(9-26-16)7-21-22-19/h2-5,8-9H,6-7H2,1H3,(H,20,25)
InChIKeyKZRXZSZRZFRWJH-UHFFFAOYSA-N
XLogP3.99
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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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
5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
CID 134163020
N-[(4-chlorophenyl)methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 22498719
N-[(4-chlorophenyl)methyl]-2-iodo-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 10095695
N-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 22574394
N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-3-phenylpropyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 22574398
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
N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 513066
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-chlorophenyl)methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 10218486
N-[(4-chlorophenyl)methyl]-1-methyl-4-oxo-6-(thiomorpholin-4-ylmethyl)quinoline-3-carboxamide
CID 15516934
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

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of 3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide (CID 22574304) is 3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for 3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide is Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2scc(CN=[N+]=[N-])c21.
What is the InChIKey of 3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is KZRXZSZRZFRWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2S/c1-23-8-13(17(25)20-6-10-2-4-12(18)5-3-10)15(24)16-14(23)11(9-26-16)7-21-22-19/h2-5,8-9H,6-7H2,1H3,(H,20,25).
What are the key properties of 3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide?
3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 387.85 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 22574304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).