4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide

C16H16BrNOS — CID 102851620

IUPAC4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
SMILESO=C(NC1CCCc2sccc21)c1ccc(CBr)cc1
InChIInChI=1S/C16H16BrNOS/c17-10-11-4-6-12(7-5-11)16(19)18-14-2-1-3-15-13(14)8-9-20-15/h4-9,14H,1-3,10H2,(H,18,19)
InChIKeyCPBSFJWQKWQDGZ-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.45
Rot. Bonds3

About 4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide

4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide (PubChem CID 102851620) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
PubChem CID102851620
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
SMILESO=C(NC1CCCc2sccc21)c1ccc(CBr)cc1
InChIInChI=1S/C16H16BrNOS/c17-10-11-4-6-12(7-5-11)16(19)18-14-2-1-3-15-13(14)8-9-20-15/h4-9,14H,1-3,10H2,(H,18,19)
InChIKeyCPBSFJWQKWQDGZ-UHFFFAOYSA-N
XLogP4.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844058
3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 81472327
3-amino-4-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62841982
N-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)methyl]benzamide
CID 86795207
4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 107028709
2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide
CID 113462580
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-indole-6-carboxamide
CID 63770554
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
CID 64593278
2-hydroxy-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 55126711
4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid
CID 62841859
2,2-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 103515455
2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 13037002

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide?
The IUPAC name of 4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide (CID 102851620) is 4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide?
The canonical SMILES for 4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide is O=C(NC1CCCc2sccc21)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide?
The InChIKey is CPBSFJWQKWQDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c17-10-11-4-6-12(7-5-11)16(19)18-14-2-1-3-15-13(14)8-9-20-15/h4-9,14H,1-3,10H2,(H,18,19).
What are the key properties of 4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide?
4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide has a molecular weight of 350.28 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide is sourced from PubChem (CID 102851620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).