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

C23H21FN2O2S — CID 139072021

IUPACN-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(F)cc2)CCCC3)cc1
InChIInChI=1S/C23H21FN2O2S/c1-28-18-12-6-15(7-13-18)14-25-23-21(19-4-2-3-5-20(19)29-23)22(27)26-17-10-8-16(24)9-11-17/h6-14H,2-5H2,1H3,(H,26,27)/b25-14+
InChIKeyQYUPPQQFOVGEJJ-AFUMVMLFSA-N
MW408.50 g/mol
LogP5.78
Rot. Bonds5

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

N-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 139072021) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID139072021
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC NameN-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(F)cc2)CCCC3)cc1
InChIInChI=1S/C23H21FN2O2S/c1-28-18-12-6-15(7-13-18)14-25-23-21(19-4-2-3-5-20(19)29-23)22(27)26-17-10-8-16(24)9-11-17/h6-14H,2-5H2,1H3,(H,26,27)/b25-14+
InChIKeyQYUPPQQFOVGEJJ-AFUMVMLFSA-N
XLogP5.78
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 139072021) is N-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(F)cc2)CCCC3)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QYUPPQQFOVGEJJ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c1-28-18-12-6-15(7-13-18)14-25-23-21(19-4-2-3-5-20(19)29-23)22(27)26-17-10-8-16(24)9-11-17/h6-14H,2-5H2,1H3,(H,26,27)/b25-14+.
What are the key properties of N-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 139072021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).