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

C15H19BrN2O2S — CID 107207352

IUPAC3-amino-6-bromo-N-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(CCCCCO)C(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C15H19BrN2O2S/c1-18(7-3-2-4-8-19)15(20)14-13(17)11-6-5-10(16)9-12(11)21-14/h5-6,9,19H,2-4,7-8,17H2,1H3
InChIKeyHNYXATRKZARFMB-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.48
Rot. Bonds6

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

3-amino-6-bromo-N-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 107207352) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 3-amino-6-bromo-N-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID107207352
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name3-amino-6-bromo-N-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(CCCCCO)C(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C15H19BrN2O2S/c1-18(7-3-2-4-8-19)15(20)14-13(17)11-6-5-10(16)9-12(11)21-14/h5-6,9,19H,2-4,7-8,17H2,1H3
InChIKeyHNYXATRKZARFMB-UHFFFAOYSA-N
XLogP3.48
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.48
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-ethyl-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 114907804
3-amino-N-(5-hydroxypentyl)-N-methylthieno[2,3-c]pyridine-2-carboxamide
CID 107207347
3-amino-6-bromo-N,N-dipropyl-1-benzothiophene-2-carboxamide
CID 114907680
3-amino-6-bromo-N-butyl-N-ethyl-1-benzothiophene-2-carboxamide
CID 114907690
3-amino-6-bromo-N-butan-2-yl-N-ethyl-1-benzothiophene-2-carboxamide
CID 114907749
3-amino-6-bromo-N-cyclobutyl-N-methyl-1-benzothiophene-2-carboxamide
CID 114908151
3-amino-6-bromo-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 114907933
5-bromo-N-(5-hydroxypentyl)-N,2-dimethylbenzamide
CID 107199883
3-amino-N-(2-amino-2-oxoethyl)-6-bromo-1-benzothiophene-2-carboxamide
CID 114907674
3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 114907871
3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 107854956
3-amino-N,5-dimethyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 107932169

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide (CID 107207352) is 3-amino-6-bromo-N-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide is CN(CCCCCO)C(=O)c1sc2cc(Br)ccc2c1N.
What is the InChIKey of 3-amino-6-bromo-N-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is HNYXATRKZARFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-18(7-3-2-4-8-19)15(20)14-13(17)11-6-5-10(16)9-12(11)21-14/h5-6,9,19H,2-4,7-8,17H2,1H3.
What are the key properties of 3-amino-6-bromo-N-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 371.30 g/mol, XLogP of 3.48, 6 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-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107207352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).