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

C13H15BrN2OS2 — CID 114907968

IUPAC3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
SMILESCSCCCNC(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C13H15BrN2OS2/c1-18-6-2-5-16-13(17)12-11(15)9-4-3-8(14)7-10(9)19-12/h3-4,7H,2,5-6,15H2,1H3,(H,16,17)
InChIKeyITIDHIXAWCRCTI-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.73
Rot. Bonds5

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

3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide (PubChem CID 114907968) has the molecular formula C13H15BrN2OS2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
PubChem CID114907968
Molecular FormulaC13H15BrN2OS2
Molecular Weight359.31 g/mol
Exact Mass357.98
IUPAC Name3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
SMILESCSCCCNC(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C13H15BrN2OS2/c1-18-6-2-5-16-13(17)12-11(15)9-4-3-8(14)7-10(9)19-12/h3-4,7H,2,5-6,15H2,1H3,(H,16,17)
InChIKeyITIDHIXAWCRCTI-UHFFFAOYSA-N
XLogP3.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.73
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-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 114907967
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-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114907732
3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 107854956
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-[(2-methyloxolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114908031

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide (CID 114907968) is 3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide is CSCCCNC(=O)c1sc2cc(Br)ccc2c1N.
What is the InChIKey of 3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ITIDHIXAWCRCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS2/c1-18-6-2-5-16-13(17)12-11(15)9-4-3-8(14)7-10(9)19-12/h3-4,7H,2,5-6,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 359.31 g/mol, XLogP of 3.73, 5 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-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114907968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).