2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H21FN2OS — CID 3280141

IUPAC2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccc2ccccc12)c1c(N=Cc2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C26H21FN2OS/c27-19-14-12-17(13-15-19)16-28-26-24(21-9-3-4-11-23(21)31-26)25(30)29-22-10-5-7-18-6-1-2-8-20(18)22/h1-2,5-8,10,12-16H,3-4,9,11H2,(H,29,30)
InChIKeyKCAQPYHZYTULAT-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.92
Rot. Bonds4

About 2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3280141) has the molecular formula C26H21FN2OS and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3280141
Molecular FormulaC26H21FN2OS
Molecular Weight428.53 g/mol
Exact Mass428.14
IUPAC Name2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccc2ccccc12)c1c(N=Cc2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C26H21FN2OS/c27-19-14-12-17(13-15-19)16-28-26-24(21-9-3-4-11-23(21)31-26)25(30)29-22-10-5-7-18-6-1-2-8-20(18)22/h1-2,5-8,10,12-16H,3-4,9,11H2,(H,29,30)
InChIKeyKCAQPYHZYTULAT-UHFFFAOYSA-N
XLogP6.92
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4268152
N-(2,3-dimethylphenyl)-2-[(4-nitrophenyl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126017145
N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137047303
4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047347
N-(2-ethoxyphenyl)-2-[(2-ethoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3784388
(6R)-6-tert-butyl-2-[(3-methoxyphenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875248
(6S)-6-tert-butyl-2-[(3-methoxyphenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875247
ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate
CID 16640300
N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4081548
2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 23903834
N-(2,5-dimethylphenyl)-2-[(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137047378
2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137051402

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3280141) is 2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1cccc2ccccc12)c1c(N=Cc2ccc(F)cc2)sc2c1CCCC2.
What is the InChIKey of 2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KCAQPYHZYTULAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2OS/c27-19-14-12-17(13-15-19)16-28-26-24(21-9-3-4-11-23(21)31-26)25(30)29-22-10-5-7-18-6-1-2-8-20(18)22/h1-2,5-8,10,12-16H,3-4,9,11H2,(H,29,30).
What are the key properties of 2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3280141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).