3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide

C17H14BrNOS — CID 56599737

IUPAC3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1sc2ccccc2c1Br
InChIInChI=1S/C17H14BrNOS/c18-15-13-8-4-5-9-14(13)21-16(15)17(20)19-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
InChIKeyLXDKKSWDQSFUPF-UHFFFAOYSA-N
MW360.28 g/mol
LogP4.64
Rot. Bonds4

About 3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide

3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 56599737) has the molecular formula C17H14BrNOS and a molecular weight of 360.28 g/mol. Its IUPAC name is 3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
PubChem CID56599737
Molecular FormulaC17H14BrNOS
Molecular Weight360.28 g/mol
Exact Mass359.00
IUPAC Name3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1sc2ccccc2c1Br
InChIInChI=1S/C17H14BrNOS/c18-15-13-8-4-5-9-14(13)21-16(15)17(20)19-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
InChIKeyLXDKKSWDQSFUPF-UHFFFAOYSA-N
XLogP4.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide (CID 56599737) is 3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide is O=C(NCCc1ccccc1)c1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is LXDKKSWDQSFUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNOS/c18-15-13-8-4-5-9-14(13)21-16(15)17(20)19-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20).
What are the key properties of 3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 360.28 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 56599737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).