6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide

C22H15FN2O2S2 — CID 91937301

IUPAC6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESO=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc2sccc2c1
InChIInChI=1S/C22H15FN2O2S2/c23-17-3-5-18(6-4-17)25-22(27)16-2-8-21(24-12-16)29-13-19(26)14-1-7-20-15(11-14)9-10-28-20/h1-12H,13H2,(H,25,27)
InChIKeySGSJWIIMXPUUEB-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.66
Rot. Bonds6

About 6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide

6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 91937301) has the molecular formula C22H15FN2O2S2 and a molecular weight of 422.51 g/mol. Its IUPAC name is 6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
PubChem CID91937301
Molecular FormulaC22H15FN2O2S2
Molecular Weight422.51 g/mol
Exact Mass422.06
IUPAC Name6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESO=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc2sccc2c1
InChIInChI=1S/C22H15FN2O2S2/c23-17-3-5-18(6-4-17)25-22(27)16-2-8-21(24-12-16)29-13-19(26)14-1-7-20-15(11-14)9-10-28-20/h1-12H,13H2,(H,25,27)
InChIKeySGSJWIIMXPUUEB-UHFFFAOYSA-N
XLogP5.66
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937265
6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937266
N-(4-fluorophenyl)-6-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 91937276
N-(1-benzothiophen-5-yl)-6-fluoropyridine-3-carboxamide
CID 63979318
N-(4-fluorophenyl)-6-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 91937305
6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937328
N-(4-fluorophenyl)-6-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 15980915
6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 46262434
N-(4-fluorophenyl)-6-(2-phenoxyethylsulfanyl)pyridine-3-carboxamide
CID 46896585
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 46896263
N-(4-fluorophenyl)-6-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897731
6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 46896683

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide (CID 91937301) is 6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide is O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc2sccc2c1.
What is the InChIKey of 6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is SGSJWIIMXPUUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O2S2/c23-17-3-5-18(6-4-17)25-22(27)16-2-8-21(24-12-16)29-13-19(26)14-1-7-20-15(11-14)9-10-28-20/h1-12H,13H2,(H,25,27).
What are the key properties of 6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?
6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 91937301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).