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

C19H15BrFNOS — CID 56599735

IUPAC3-bromo-N-[(4-fluorophenyl)methyl]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
SMILESC=CCN(Cc1ccc(F)cc1)C(=O)c1sc2ccccc2c1Br
InChIInChI=1S/C19H15BrFNOS/c1-2-11-22(12-13-7-9-14(21)10-8-13)19(23)18-17(20)15-5-3-4-6-16(15)24-18/h2-10H,1,11-12H2
InChIKeyNQAFFKHKVXEGDZ-UHFFFAOYSA-N
MW404.30 g/mol
LogP5.63
Rot. Bonds5

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

3-bromo-N-[(4-fluorophenyl)methyl]-N-prop-2-enyl-1-benzothiophene-2-carboxamide (PubChem CID 56599735) has the molecular formula C19H15BrFNOS and a molecular weight of 404.30 g/mol. Its IUPAC name is 3-bromo-N-[(4-fluorophenyl)methyl]-N-prop-2-enyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(4-fluorophenyl)methyl]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
PubChem CID56599735
Molecular FormulaC19H15BrFNOS
Molecular Weight404.30 g/mol
Exact Mass403.00
IUPAC Name3-bromo-N-[(4-fluorophenyl)methyl]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
SMILESC=CCN(Cc1ccc(F)cc1)C(=O)c1sc2ccccc2c1Br
InChIInChI=1S/C19H15BrFNOS/c1-2-11-22(12-13-7-9-14(21)10-8-13)19(23)18-17(20)15-5-3-4-6-16(15)24-18/h2-10H,1,11-12H2
InChIKeyNQAFFKHKVXEGDZ-UHFFFAOYSA-N
XLogP5.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-Bromo-1-benzothiophen-2-yl)(morpholino)methanone
CID 1474476
(4-Fluoro-1-benzothiophen-2-yl)(1-pyrrolidinyl)methanone
CID 1477947
(4-Fluoro-3-methyl-1-benzothiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 42919337
5-bromo-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 1474474
5-bromo-N-methyl-1-benzothiophene-2-carboxamide
CID 1474475
US10501473, Example 35
CID 129160754
2-(1-benzothiophen-3-yl)-N-[(3-bromophenyl)methyl]acetamide
CID 16011577
N-benzyl-3-bromobenzo[b]thiophene-2-carboxamide
CID 56599285
N-allyl-3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]benzothiophene-2-carboxamide
CID 56599734
3-bromo-N-(2-phenylethyl)-benzo[b]thiophene-2-carboxamide
CID 56599737
N-(4-fluorobenzyl)-3-bromobenzo[b]thiophene-2-carboxamide
CID 56599738
3-bromo-N-[4-(trifluoromethyl)benzyl]-benzo[b]thiophene-2-carboxamide
CID 56599940

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-fluorophenyl)methyl]-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[(4-fluorophenyl)methyl]-N-prop-2-enyl-1-benzothiophene-2-carboxamide (CID 56599735) is 3-bromo-N-[(4-fluorophenyl)methyl]-N-prop-2-enyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[(4-fluorophenyl)methyl]-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(4-fluorophenyl)methyl]-N-prop-2-enyl-1-benzothiophene-2-carboxamide is C=CCN(Cc1ccc(F)cc1)C(=O)c1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-N-[(4-fluorophenyl)methyl]-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The InChIKey is NQAFFKHKVXEGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFNOS/c1-2-11-22(12-13-7-9-14(21)10-8-13)19(23)18-17(20)15-5-3-4-6-16(15)24-18/h2-10H,1,11-12H2.
What are the key properties of 3-bromo-N-[(4-fluorophenyl)methyl]-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
3-bromo-N-[(4-fluorophenyl)methyl]-N-prop-2-enyl-1-benzothiophene-2-carboxamide has a molecular weight of 404.30 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-fluorophenyl)methyl]-N-prop-2-enyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 56599735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).