3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide

C14H17BrN2O2S — CID 114889134

IUPAC3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOCCCN(C)C(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C14H17BrN2O2S/c1-17(7-4-8-19-2)14(18)13-12(16)11-9(15)5-3-6-10(11)20-13/h3,5-6H,4,7-8,16H2,1-2H3
InChIKeyAEROJGYDKAYVBU-UHFFFAOYSA-N
MW357.27 g/mol
LogP3.35
Rot. Bonds5

About 3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide

3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 114889134) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID114889134
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Name3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOCCCN(C)C(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C14H17BrN2O2S/c1-17(7-4-8-19-2)14(18)13-12(16)11-9(15)5-3-6-10(11)20-13/h3,5-6H,4,7-8,16H2,1-2H3
InChIKeyAEROJGYDKAYVBU-UHFFFAOYSA-N
XLogP3.35
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
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-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 114889346
3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide
CID 114889154
3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 79512263
3-amino-4-bromo-N-(3-ethoxypropyl)-1-benzothiophene-2-carboxamide
CID 114888910
3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide
CID 114889180
3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide
CID 114889066
3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889363
2-amino-N-(3-methoxypropyl)-N-methylbenzamide
CID 62983937
3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide
CID 114888997
3-bromo-N-(3-methoxypropyl)-N-methylpyridine-2-carboxamide
CID 107518946
3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide
CID 114889298

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide (CID 114889134) is 3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide is COCCCN(C)C(=O)c1sc2cccc(Br)c2c1N.
What is the InChIKey of 3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is AEROJGYDKAYVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-17(7-4-8-19-2)14(18)13-12(16)11-9(15)5-3-6-10(11)20-13/h3,5-6H,4,7-8,16H2,1-2H3.
What are the key properties of 3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 357.27 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114889134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).