3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide

C12H13BrN2OS2 — CID 114907967

IUPAC3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
SMILESCSCCNC(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C12H13BrN2OS2/c1-17-5-4-15-12(16)11-10(14)8-3-2-7(13)6-9(8)18-11/h2-3,6H,4-5,14H2,1H3,(H,15,16)
InChIKeyUAEGKNPGUPJVCE-UHFFFAOYSA-N
MW345.29 g/mol
LogP3.34
Rot. Bonds4

About 3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide

3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 114907967) has the molecular formula C12H13BrN2OS2 and a molecular weight of 345.29 g/mol. Its IUPAC name is 3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
PubChem CID114907967
Molecular FormulaC12H13BrN2OS2
Molecular Weight345.29 g/mol
Exact Mass343.97
IUPAC Name3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
SMILESCSCCNC(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C12H13BrN2OS2/c1-17-5-4-15-12(16)11-10(14)8-3-2-7(13)6-9(8)18-11/h2-3,6H,4-5,14H2,1H3,(H,15,16)
InChIKeyUAEGKNPGUPJVCE-UHFFFAOYSA-N
XLogP3.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 114907968
3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide
CID 114896782
3-amino-6-bromo-N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-2-carboxamide
CID 106342970
3-amino-6-bromo-N-[3-(ethylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide
CID 114908087
3-amino-N-(2-amino-2-oxoethyl)-6-bromo-1-benzothiophene-2-carboxamide
CID 114907674
3-amino-6-bromo-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 114907933
3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide
CID 106149667
3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 114907665
3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 106410197
3-amino-6-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114907732
3-amino-6-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114908078
3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114908127

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide (CID 114907967) is 3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide is CSCCNC(=O)c1sc2cc(Br)ccc2c1N.
What is the InChIKey of 3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is UAEGKNPGUPJVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS2/c1-17-5-4-15-12(16)11-10(14)8-3-2-7(13)6-9(8)18-11/h2-3,6H,4-5,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 345.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114907967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).