4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile

C23H20FN3OS — CID 112818340

IUPAC4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile
SMILESCc1c(NCc2ccc(C#N)cc2F)cccc1C(=O)N1CCc2sccc2C1
InChIInChI=1S/C23H20FN3OS/c1-15-19(23(28)27-9-7-22-18(14-27)8-10-29-22)3-2-4-21(15)26-13-17-6-5-16(12-25)11-20(17)24/h2-6,8,10-11,26H,7,9,13-14H2,1H3
InChIKeyLJQZGNGKDGDVML-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.88
Rot. Bonds4

About 4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile

4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile (PubChem CID 112818340) has the molecular formula C23H20FN3OS and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile
PubChem CID112818340
Molecular FormulaC23H20FN3OS
Molecular Weight405.50 g/mol
Exact Mass405.13
IUPAC Name4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile
SMILESCc1c(NCc2ccc(C#N)cc2F)cccc1C(=O)N1CCc2sccc2C1
InChIInChI=1S/C23H20FN3OS/c1-15-19(23(28)27-9-7-22-18(14-27)8-10-29-22)3-2-4-21(15)26-13-17-6-5-16(12-25)11-20(17)24/h2-6,8,10-11,26H,7,9,13-14H2,1H3
InChIKeyLJQZGNGKDGDVML-UHFFFAOYSA-N
XLogP4.88
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile (CID 112818340) is 4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile is Cc1c(NCc2ccc(C#N)cc2F)cccc1C(=O)N1CCc2sccc2C1.
What is the InChIKey of 4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile?
The InChIKey is LJQZGNGKDGDVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3OS/c1-15-19(23(28)27-9-7-22-18(14-27)8-10-29-22)3-2-4-21(15)26-13-17-6-5-16(12-25)11-20(17)24/h2-6,8,10-11,26H,7,9,13-14H2,1H3.
What are the key properties of 4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile?
4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile has a molecular weight of 405.50 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylanilino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 112818340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).