3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide

C14H17BrN2OS2 — CID 114896782

IUPAC3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide
SMILESCSCCCCNC(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C14H17BrN2OS2/c1-19-7-3-2-6-17-14(18)13-12(16)10-8-9(15)4-5-11(10)20-13/h4-5,8H,2-3,6-7,16H2,1H3,(H,17,18)
InChIKeyYRVNIIQOHFLGDR-UHFFFAOYSA-N
MW373.34 g/mol
LogP4.12
Rot. Bonds6

About 3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide

3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide (PubChem CID 114896782) has the molecular formula C14H17BrN2OS2 and a molecular weight of 373.34 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide
PubChem CID114896782
Molecular FormulaC14H17BrN2OS2
Molecular Weight373.34 g/mol
Exact Mass372.00
IUPAC Name3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide
SMILESCSCCCCNC(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C14H17BrN2OS2/c1-19-7-3-2-6-17-14(18)13-12(16)10-8-9(15)4-5-11(10)20-13/h4-5,8H,2-3,6-7,16H2,1H3,(H,17,18)
InChIKeyYRVNIIQOHFLGDR-UHFFFAOYSA-N
XLogP4.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 114907968
3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 107854956
3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 114907967
3-amino-5-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 106410237
3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
CID 114896555
3-amino-5-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896388
3-amino-N-(5-amino-5-oxopentyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 106241429
3-amino-5-bromo-N-[(4-methylthiophen-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114896688
3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932219
3-amino-5-bromo-N-(thiophen-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114896598
3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896733
5-bromo-2-methyl-N-(5-methylsulfanylpentyl)benzamide
CID 104920100

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide (CID 114896782) is 3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide is CSCCCCNC(=O)c1sc2ccc(Br)cc2c1N.
What is the InChIKey of 3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide?
The InChIKey is YRVNIIQOHFLGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS2/c1-19-7-3-2-6-17-14(18)13-12(16)10-8-9(15)4-5-11(10)20-13/h4-5,8H,2-3,6-7,16H2,1H3,(H,17,18).
What are the key properties of 3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide?
3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide has a molecular weight of 373.34 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114896782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).