3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide

C15H19BrN2OS — CID 114889180

IUPAC3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide
SMILESCCCCCCNC(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C15H19BrN2OS/c1-2-3-4-5-9-18-15(19)14-13(17)12-10(16)7-6-8-11(12)20-14/h6-8H,2-5,9,17H2,1H3,(H,18,19)
InChIKeyQJVKXZHNLXMHRF-UHFFFAOYSA-N
MW355.30 g/mol
LogP4.56
Rot. Bonds6

About 3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide

3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide (PubChem CID 114889180) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide
PubChem CID114889180
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide
SMILESCCCCCCNC(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C15H19BrN2OS/c1-2-3-4-5-9-18-15(19)14-13(17)12-10(16)7-6-8-11(12)20-14/h6-8H,2-5,9,17H2,1H3,(H,18,19)
InChIKeyQJVKXZHNLXMHRF-UHFFFAOYSA-N
XLogP4.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N-(3-ethoxypropyl)-1-benzothiophene-2-carboxamide
CID 114888910
3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide
CID 114889298
3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114889183
3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide
CID 114889320
3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 106410244
3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-1-benzothiophene-2-carboxamide
CID 114889212
3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 79510954
3-amino-N-(5-amino-5-oxopentyl)-4-chloro-1-benzothiophene-2-carboxamide
CID 106241425
3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114889327
3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889220

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide (CID 114889180) is 3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide is CCCCCCNC(=O)c1sc2cccc(Br)c2c1N.
What is the InChIKey of 3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide?
The InChIKey is QJVKXZHNLXMHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-2-3-4-5-9-18-15(19)14-13(17)12-10(16)7-6-8-11(12)20-14/h6-8H,2-5,9,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide has a molecular weight of 355.30 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114889180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).