3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C20H15BrF3NOS — CID 56599734

IUPAC3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESC=CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1sc2ccccc2c1Br
InChIInChI=1S/C20H15BrF3NOS/c1-2-11-25(12-13-7-9-14(10-8-13)20(22,23)24)19(26)18-17(21)15-5-3-4-6-16(15)27-18/h2-10H,1,11-12H2
InChIKeyUQHWKZRQEWGERJ-UHFFFAOYSA-N
MW454.31 g/mol
LogP6.51
Rot. Bonds5

About 3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 56599734) has the molecular formula C20H15BrF3NOS and a molecular weight of 454.31 g/mol. Its IUPAC name is 3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID56599734
Molecular FormulaC20H15BrF3NOS
Molecular Weight454.31 g/mol
Exact Mass453.00
IUPAC Name3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESC=CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1sc2ccccc2c1Br
InChIInChI=1S/C20H15BrF3NOS/c1-2-11-25(12-13-7-9-14(10-8-13)20(22,23)24)19(26)18-17(21)15-5-3-4-6-16(15)27-18/h2-10H,1,11-12H2
InChIKeyUQHWKZRQEWGERJ-UHFFFAOYSA-N
XLogP6.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 56599734) is 3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is C=CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is UQHWKZRQEWGERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3NOS/c1-2-11-25(12-13-7-9-14(10-8-13)20(22,23)24)19(26)18-17(21)15-5-3-4-6-16(15)27-18/h2-10H,1,11-12H2.
What are the key properties of 3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 454.31 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 56599734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).