N-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide

C21H18ClN3OS — CID 46353252

IUPACN-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(C)n1-c1c(C(=O)NCc2ccc(Cl)cc2)sc2ncccc12
InChIInChI=1S/C21H18ClN3OS/c1-13-5-6-14(2)25(13)18-17-4-3-11-23-21(17)27-19(18)20(26)24-12-15-7-9-16(22)10-8-15/h3-11H,12H2,1-2H3,(H,24,26)
InChIKeyYTAIDJNTVVOBBK-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.29
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide

N-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 46353252) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID46353252
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(C)n1-c1c(C(=O)NCc2ccc(Cl)cc2)sc2ncccc12
InChIInChI=1S/C21H18ClN3OS/c1-13-5-6-14(2)25(13)18-17-4-3-11-23-21(17)27-19(18)20(26)24-12-15-7-9-16(22)10-8-15/h3-11H,12H2,1-2H3,(H,24,26)
InChIKeyYTAIDJNTVVOBBK-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-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 46353286
N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 46353248
3-(2,5-dimethylpyrrol-1-yl)-N-[(3-methylphenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 46353275
N-[2-(diethylamino)ethyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 46353271
N-[(4-chlorophenyl)methyl]-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834193
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 69075091
N-[(4-chlorophenyl)methyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 9138190
[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46353263
4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585759
3-benzyl-N-[(4-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496565
N-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 139653269
N-[(4-chlorophenyl)methyl]pyridazine-3-carboxamide
CID 110851460

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 46353252) is N-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(C)n1-c1c(C(=O)NCc2ccc(Cl)cc2)sc2ncccc12.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is YTAIDJNTVVOBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-13-5-6-14(2)25(13)18-17-4-3-11-23-21(17)27-19(18)20(26)24-12-15-7-9-16(22)10-8-15/h3-11H,12H2,1-2H3,(H,24,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide?
N-[(4-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-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 46353252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).