N-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

C22H19FN2OS — CID 3225367

IUPACN-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cc2sccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C22H19FN2OS/c1-14-4-3-5-15(2)21(14)24-22(26)19-12-20-18(10-11-27-20)25(19)13-16-6-8-17(23)9-7-16/h3-12H,13H2,1-2H3,(H,24,26)
InChIKeyOZGXPIAXYKVDGF-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.76
Rot. Bonds4

About N-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

N-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 3225367) has the molecular formula C22H19FN2OS and a molecular weight of 378.47 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID3225367
Molecular FormulaC22H19FN2OS
Molecular Weight378.47 g/mol
Exact Mass378.12
IUPAC NameN-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cc2sccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C22H19FN2OS/c1-14-4-3-5-15(2)21(14)24-22(26)19-12-20-18(10-11-27-20)25(19)13-16-6-8-17(23)9-7-16/h3-12H,13H2,1-2H3,(H,24,26)
InChIKeyOZGXPIAXYKVDGF-UHFFFAOYSA-N
XLogP5.76
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 3225367) is N-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is Cc1cccc(C)c1NC(=O)c1cc2sccc2n1Cc1ccc(F)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is OZGXPIAXYKVDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2OS/c1-14-4-3-5-15(2)21(14)24-22(26)19-12-20-18(10-11-27-20)25(19)13-16-6-8-17(23)9-7-16/h3-12H,13H2,1-2H3,(H,24,26).
What are the key properties of N-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
N-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 378.47 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 3225367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).