N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C19H19FN2OS — CID 56515138

IUPACN-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESN#CC(NC(=O)c1cc2c(s1)CCCCCC2)c1ccccc1F
InChIInChI=1S/C19H19FN2OS/c20-15-9-6-5-8-14(15)16(12-21)22-19(23)18-11-13-7-3-1-2-4-10-17(13)24-18/h5-6,8-9,11,16H,1-4,7,10H2,(H,22,23)
InChIKeyUMPWSYDRUFXRCC-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.54
Rot. Bonds3

About N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 56515138) has the molecular formula C19H19FN2OS and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID56515138
Molecular FormulaC19H19FN2OS
Molecular Weight342.44 g/mol
Exact Mass342.12
IUPAC NameN-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESN#CC(NC(=O)c1cc2c(s1)CCCCCC2)c1ccccc1F
InChIInChI=1S/C19H19FN2OS/c20-15-9-6-5-8-14(15)16(12-21)22-19(23)18-11-13-7-3-1-2-4-10-17(13)24-18/h5-6,8-9,11,16H,1-4,7,10H2,(H,22,23)
InChIKeyUMPWSYDRUFXRCC-UHFFFAOYSA-N
XLogP4.54
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyano(phenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 60659268
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 111566093
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 46533259
N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63821600
N-(1-cyanoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 61120456
N-[cyano-(2-fluorophenyl)methyl]-4-ethyl-5-propylthiophene-2-carboxamide
CID 56515395
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7958260
(2,6-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 114972928
2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile
CID 79169023
N-[cyano-(2-fluorophenyl)methyl]-4-cyclohexylbenzamide
CID 56516675
2-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 9300987

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 56515138) is N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is N#CC(NC(=O)c1cc2c(s1)CCCCCC2)c1ccccc1F.
What is the InChIKey of N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is UMPWSYDRUFXRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2OS/c20-15-9-6-5-8-14(15)16(12-21)22-19(23)18-11-13-7-3-1-2-4-10-17(13)24-18/h5-6,8-9,11,16H,1-4,7,10H2,(H,22,23).
What are the key properties of N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 56515138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).