3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide

C15H19BrN2O2S — CID 107854956

IUPAC3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCCCCCCO)sc2ccc(Br)cc12
InChIInChI=1S/C15H19BrN2O2S/c16-10-5-6-12-11(9-10)13(17)14(21-12)15(20)18-7-3-1-2-4-8-19/h5-6,9,19H,1-4,7-8,17H2,(H,18,20)
InChIKeyCXBSBNSATHSWGA-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.53
Rot. Bonds7

About 3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide

3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide (PubChem CID 107854956) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
PubChem CID107854956
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCCCCCCO)sc2ccc(Br)cc12
InChIInChI=1S/C15H19BrN2O2S/c16-10-5-6-12-11(9-10)13(17)14(21-12)15(20)18-7-3-1-2-4-8-19/h5-6,9,19H,1-4,7-8,17H2,(H,18,20)
InChIKeyCXBSBNSATHSWGA-UHFFFAOYSA-N
XLogP3.53
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.53
H-Bond Donors ≤ 53
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-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide
CID 114896782
3-amino-N-(5-hydroxypentyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 107323866
3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896733
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-(thiophen-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114896598
3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 114907968
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-(1-hydroxy-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
CID 106357993
3-amino-5-bromo-1-benzothiophene-2-carboxamide
CID 59656640
3-amino-5-bromo-N-cyclopentyl-1-benzothiophene-2-carboxamide
CID 114896323

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide (CID 107854956) is 3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NCCCCCCO)sc2ccc(Br)cc12.
What is the InChIKey of 3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide?
The InChIKey is CXBSBNSATHSWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c16-10-5-6-12-11(9-10)13(17)14(21-12)15(20)18-7-3-1-2-4-8-19/h5-6,9,19H,1-4,7-8,17H2,(H,18,20).
What are the key properties of 3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide?
3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide has a molecular weight of 371.30 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107854956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).