3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide

C16H16BrNOS — CID 81472327

IUPAC3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
SMILESCc1ccc(C(=O)NC2CCCc3sccc32)cc1Br
InChIInChI=1S/C16H16BrNOS/c1-10-5-6-11(9-13(10)17)16(19)18-14-3-2-4-15-12(14)7-8-20-15/h5-9,14H,2-4H2,1H3,(H,18,19)
InChIKeyVRFURBODPVWTER-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.63
Rot. Bonds2

About 3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide

3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide (PubChem CID 81472327) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
PubChem CID81472327
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
SMILESCc1ccc(C(=O)NC2CCCc3sccc32)cc1Br
InChIInChI=1S/C16H16BrNOS/c1-10-5-6-11(9-13(10)17)16(19)18-14-3-2-4-15-12(14)7-8-20-15/h5-9,14H,2-4H2,1H3,(H,18,19)
InChIKeyVRFURBODPVWTER-UHFFFAOYSA-N
XLogP4.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62841982
4-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844058
2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide
CID 113462580
4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 102851620
4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 107028709
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-indole-6-carboxamide
CID 63770554
2-hydroxy-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844409
2-amino-6-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62842162
3-bromo-4-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 81476356
6-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-pyridine-3-carboxamide
CID 104856721
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
CID 64593278
N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide
CID 125142184

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide?
The IUPAC name of 3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide (CID 81472327) is 3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide is Cc1ccc(C(=O)NC2CCCc3sccc32)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide?
The InChIKey is VRFURBODPVWTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-10-5-6-11(9-13(10)17)16(19)18-14-3-2-4-15-12(14)7-8-20-15/h5-9,14H,2-4H2,1H3,(H,18,19).
What are the key properties of 3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide?
3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide has a molecular weight of 350.28 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide is sourced from PubChem (CID 81472327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).