3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide

C14H13BrN2OS — CID 114907972

IUPAC3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide
SMILESC#CC(C)(C)NC(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C14H13BrN2OS/c1-4-14(2,3)17-13(18)12-11(16)9-6-5-8(15)7-10(9)19-12/h1,5-7H,16H2,2-3H3,(H,17,18)
InChIKeyZLCPBRMGEZJOJH-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.39
Rot. Bonds2

About 3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide

3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 114907972) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID114907972
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide
SMILESC#CC(C)(C)NC(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C14H13BrN2OS/c1-4-14(2,3)17-13(18)12-11(16)9-6-5-8(15)7-10(9)19-12/h1,5-7H,16H2,2-3H3,(H,17,18)
InChIKeyZLCPBRMGEZJOJH-UHFFFAOYSA-N
XLogP3.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide
CID 106149667
3-amino-N-(2-amino-2-oxoethyl)-6-bromo-1-benzothiophene-2-carboxamide
CID 114907674
3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 114907665
3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide
CID 114907731
3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 114907967
3-amino-6-bromo-N-pent-4-en-2-yl-1-benzothiophene-2-carboxamide
CID 114908101
3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 114907968
3-amino-6-bromo-N-[3-(ethylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide
CID 114908087
3-amino-6-bromo-N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-2-carboxamide
CID 106342970
3-amino-6-bromo-N-hexan-3-yl-1-benzothiophene-2-carboxamide
CID 114907910

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide (CID 114907972) is 3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide is C#CC(C)(C)NC(=O)c1sc2cc(Br)ccc2c1N.
What is the InChIKey of 3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZLCPBRMGEZJOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-4-14(2,3)17-13(18)12-11(16)9-6-5-8(15)7-10(9)19-12/h1,5-7H,16H2,2-3H3,(H,17,18).
What are the key properties of 3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 337.24 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114907972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).