(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C16H16BrNOS — CID 7946283

IUPAC(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@H]1CCc2sc(C(=O)Nc3ccc(Br)cc3)cc2C1
InChIInChI=1S/C16H16BrNOS/c1-10-2-7-14-11(8-10)9-15(20-14)16(19)18-13-5-3-12(17)4-6-13/h3-6,9-10H,2,7-8H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyULGGBTCXRDTWIA-JTQLQIEISA-N
MW350.28 g/mol
LogP4.89
Rot. Bonds2

About (5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7946283) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is (5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7946283
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@H]1CCc2sc(C(=O)Nc3ccc(Br)cc3)cc2C1
InChIInChI=1S/C16H16BrNOS/c1-10-2-7-14-11(8-10)9-15(20-14)16(19)18-13-5-3-12(17)4-6-13/h3-6,9-10H,2,7-8H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyULGGBTCXRDTWIA-JTQLQIEISA-N
XLogP4.89
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 ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-N-(4-tert-butylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7914040
(5R)-5-methyl-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7962036
(5R)-N-[4-(dimethylsulfamoyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26196137
(5S)-5-methyl-N-(4-morpholin-4-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2526469
(5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9224077
(5R)-5-methyl-N-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9071939
N-[4-fluoro-3-(methanesulfonamido)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24685843
5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4040467
(5R)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7750888
N,N-dimethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]pyridine-2-carboxamide
CID 95320788
5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55510282
N-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 131948856

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7946283) is (5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C[C@H]1CCc2sc(C(=O)Nc3ccc(Br)cc3)cc2C1.
What is the InChIKey of (5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is ULGGBTCXRDTWIA-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-10-2-7-14-11(8-10)9-15(20-14)16(19)18-13-5-3-12(17)4-6-13/h3-6,9-10H,2,7-8H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 350.28 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7946283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).