3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide

C16H17BrN2OS — CID 114907902

IUPAC3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCC2CC=CCC2)sc2cc(Br)ccc12
InChIInChI=1S/C16H17BrN2OS/c17-11-6-7-12-13(8-11)21-15(14(12)18)16(20)19-9-10-4-2-1-3-5-10/h1-2,6-8,10H,3-5,9,18H2,(H,19,20)
InChIKeyYZPVDDXGXPEVEY-UHFFFAOYSA-N
MW365.30 g/mol
LogP4.33
Rot. Bonds3

About 3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide

3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 114907902) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID114907902
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCC2CC=CCC2)sc2cc(Br)ccc12
InChIInChI=1S/C16H17BrN2OS/c17-11-6-7-12-13(8-11)21-15(14(12)18)16(20)19-9-10-4-2-1-3-5-10/h1-2,6-8,10H,3-5,9,18H2,(H,19,20)
InChIKeyYZPVDDXGXPEVEY-UHFFFAOYSA-N
XLogP4.33
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-2-[(2-phenylethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 135927980
2-amino-5-(4-bromophenyl)-N-butylthiophene-3-carboxamide
CID 134146546
6-bromo-N-cyclooctyl-1-benzothiophene-2-carboxamide
CID 171358860
(3-Amino-7-bromo-1-benzothiophen-2-yl)-(4,4-difluoropiperidin-1-yl)methanone
CID 176268592
N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 56266394
3-amino-5-fluoro-N-methyl-N-(2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 65625964
3-amino-N-(5-bromo-2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 65626250
3-amino-5-fluoro-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 65626326
3-amino-5-fluoro-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 65626337
3-amino-N-cycloheptyl-5-fluoro-1-benzothiophene-2-carboxamide
CID 65626343
3-amino-N-ethyl-5-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 65626363
3-amino-5-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 65626491

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide (CID 114907902) is 3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NCC2CC=CCC2)sc2cc(Br)ccc12.
What is the InChIKey of 3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is YZPVDDXGXPEVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c17-11-6-7-12-13(8-11)21-15(14(12)18)16(20)19-9-10-4-2-1-3-5-10/h1-2,6-8,10H,3-5,9,18H2,(H,19,20).
What are the key properties of 3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 365.30 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114907902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).