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

C21H17F3N2O2S — CID 4293368

IUPACN-naphthalen-1-yl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccc2ccccc12)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C21H17F3N2O2S/c22-21(23,24)20(28)26-19-17(14-9-3-4-11-16(14)29-19)18(27)25-15-10-5-7-12-6-1-2-8-13(12)15/h1-2,5-8,10H,3-4,9,11H2,(H,25,27)(H,26,28)
InChIKeyVVCUKSODGVGSKT-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.53
Rot. Bonds3

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

N-naphthalen-1-yl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4293368) has the molecular formula C21H17F3N2O2S and a molecular weight of 418.44 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4293368
Molecular FormulaC21H17F3N2O2S
Molecular Weight418.44 g/mol
Exact Mass418.10
IUPAC NameN-naphthalen-1-yl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccc2ccccc12)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C21H17F3N2O2S/c22-21(23,24)20(28)26-19-17(14-9-3-4-11-16(14)29-19)18(27)25-15-10-5-7-12-6-1-2-8-13(12)15/h1-2,5-8,10H,3-4,9,11H2,(H,25,27)(H,26,28)
InChIKeyVVCUKSODGVGSKT-UHFFFAOYSA-N
XLogP5.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-naphthalen-1-yl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4293368) is N-naphthalen-1-yl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-naphthalen-1-yl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-naphthalen-1-yl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1cccc2ccccc12)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2.
What is the InChIKey of N-naphthalen-1-yl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VVCUKSODGVGSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2S/c22-21(23,24)20(28)26-19-17(14-9-3-4-11-16(14)29-19)18(27)25-15-10-5-7-12-6-1-2-8-13(12)15/h1-2,5-8,10H,3-4,9,11H2,(H,25,27)(H,26,28).
What are the key properties of N-naphthalen-1-yl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-naphthalen-1-yl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 418.44 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4293368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).