N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide

C21H18ClN3OS — CID 46353248

IUPACN-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(C)n1-c1c(C(=O)NCc2cccc(Cl)c2)sc2ncccc12
InChIInChI=1S/C21H18ClN3OS/c1-13-8-9-14(2)25(13)18-17-7-4-10-23-21(17)27-19(18)20(26)24-12-15-5-3-6-16(22)11-15/h3-11H,12H2,1-2H3,(H,24,26)
InChIKeyLJBOFHNFFGOXPL-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.29
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide

N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 46353248) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID46353248
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC NameN-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(C)n1-c1c(C(=O)NCc2cccc(Cl)c2)sc2ncccc12
InChIInChI=1S/C21H18ClN3OS/c1-13-8-9-14(2)25(13)18-17-7-4-10-23-21(17)27-19(18)20(26)24-12-15-5-3-6-16(22)11-15/h3-11H,12H2,1-2H3,(H,24,26)
InChIKeyLJBOFHNFFGOXPL-UHFFFAOYSA-N
XLogP5.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,5-dimethylpyrrol-1-yl)-N-[(3-methylphenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 46353275
N-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 46353252
3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 46353286
4-chloro-N-[(3-chlorophenyl)methyl]pyridine-2-carboxamide
CID 9401789
3-bromo-N-[(3-chlorophenyl)methyl]thiophene-2-carboxamide
CID 47220417
N-[(3-chlorophenyl)methyl]-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 18279656
N-[(3-chlorophenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 86983262
N-[(3-chlorophenyl)methyl]quinoline-6-carboxamide
CID 23653724
4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 70919717
N-(2-methoxyethyl)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 22577899
[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46353263
N-[(3-chlorophenyl)methyl]-5-methylthiophene-3-carboxamide
CID 1246739

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 46353248) is N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(C)n1-c1c(C(=O)NCc2cccc(Cl)c2)sc2ncccc12.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is LJBOFHNFFGOXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-13-8-9-14(2)25(13)18-17-7-4-10-23-21(17)27-19(18)20(26)24-12-15-5-3-6-16(22)11-15/h3-11H,12H2,1-2H3,(H,24,26).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide?
N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 395.92 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 46353248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).