2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H18F3N3O2S — CID 171681949

IUPAC2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(=O)Nc1sc2c(c1C(=O)NCc1cccnc1C(F)(F)F)CCCC2
InChIInChI=1S/C18H18F3N3O2S/c1-10(25)24-17-14(12-6-2-3-7-13(12)27-17)16(26)23-9-11-5-4-8-22-15(11)18(19,20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,23,26)(H,24,25)
InChIKeyAUYNOINVWMZDBW-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.93
Rot. Bonds4

About 2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 171681949) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID171681949
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(=O)Nc1sc2c(c1C(=O)NCc1cccnc1C(F)(F)F)CCCC2
InChIInChI=1S/C18H18F3N3O2S/c1-10(25)24-17-14(12-6-2-3-7-13(12)27-17)16(26)23-9-11-5-4-8-22-15(11)18(19,20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,23,26)(H,24,25)
InChIKeyAUYNOINVWMZDBW-UHFFFAOYSA-N
XLogP3.93
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-acetamido-N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171682000
2-acetamido-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23988053
N-butyl-2-[(2-naphthalen-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7536904
N-[3-(pyridin-2-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide
CID 171346498
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19114688
2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033202
N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559639
N-(2-hydroxyethyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 52941978
N-benzyl-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2276565
N-(pyridin-3-ylmethyl)-2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3335708
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
N-butyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284176

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 171681949) is 2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(=O)Nc1sc2c(c1C(=O)NCc1cccnc1C(F)(F)F)CCCC2.
What is the InChIKey of 2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is AUYNOINVWMZDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c1-10(25)24-17-14(12-6-2-3-7-13(12)27-17)16(26)23-9-11-5-4-8-22-15(11)18(19,20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 397.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 171681949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).