2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H25FN2O2S — CID 110826363

IUPAC2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NCc2ccccc2F)sc2c1CCCC2
InChIInChI=1S/C20H25FN2O2S/c1-25-12-6-11-22-19(24)18-15-8-3-5-10-17(15)26-20(18)23-13-14-7-2-4-9-16(14)21/h2,4,7,9,23H,3,5-6,8,10-13H2,1H3,(H,22,24)
InChIKeyCQCWZIWFHMKOQD-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.14
Rot. Bonds8

About 2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 110826363) has the molecular formula C20H25FN2O2S and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID110826363
Molecular FormulaC20H25FN2O2S
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC Name2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NCc2ccccc2F)sc2c1CCCC2
InChIInChI=1S/C20H25FN2O2S/c1-25-12-6-11-22-19(24)18-15-8-3-5-10-17(15)26-20(18)23-13-14-7-2-4-9-16(14)21/h2,4,7,9,23H,3,5-6,8,10-13H2,1H3,(H,22,24)
InChIKeyCQCWZIWFHMKOQD-UHFFFAOYSA-N
XLogP4.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-fluoro-4-methylphenyl)-2-oxoethyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110830452
2-[(2-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2130928
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
2-[(2,5-dichlorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813670
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
N-(3-methoxypropyl)-2-(thiophen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 35539936
2-[(2-bromo-4-fluorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46823524
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-2-carboxamide
CID 31966137
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-3-carboxamide
CID 34138138
2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860638
2-[(3-methoxy-4-methylbenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55413104
4-N-[(2-fluorophenyl)methyl]-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045263

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 110826363) is 2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCCNC(=O)c1c(NCc2ccccc2F)sc2c1CCCC2.
What is the InChIKey of 2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CQCWZIWFHMKOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2S/c1-25-12-6-11-22-19(24)18-15-8-3-5-10-17(15)26-20(18)23-13-14-7-2-4-9-16(14)21/h2,4,7,9,23H,3,5-6,8,10-13H2,1H3,(H,22,24).
What are the key properties of 2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 110826363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).