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

C21H18FN3OS — CID 46353286

IUPAC3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(C)n1-c1c(C(=O)NCc2ccc(F)cc2)sc2ncccc12
InChIInChI=1S/C21H18FN3OS/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)
InChIKeyRMOMCXXAUYESQH-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.77
Rot. Bonds4

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

3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 46353286) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID46353286
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(C)n1-c1c(C(=O)NCc2ccc(F)cc2)sc2ncccc12
InChIInChI=1S/C21H18FN3OS/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)
InChIKeyRMOMCXXAUYESQH-UHFFFAOYSA-N
XLogP4.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3-methylphenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 46353275
N-[(3-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 46353248
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 69075091
[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46353263
N-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 139653269
N-[(4-fluorophenyl)methyl]-6-methylpyridine-3-carboxamide
CID 18148195
3-amino-N-(1,2-oxazol-5-ylmethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 106423442
2-[(5-fluoro-2-pyridinyl)amino]-4-methyl-N-[(4-methylphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 53199971
3-amino-6-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 1004132
N-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3567884
N-[(4-fluorophenyl)methyl]-N'-(pyridin-2-ylmethyl)propanediamide
CID 108946374

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide (CID 46353286) is 3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(C)n1-c1c(C(=O)NCc2ccc(F)cc2)sc2ncccc12.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is RMOMCXXAUYESQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS/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 3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide?
3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 46353286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).