(4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone

C19H18BrNOS — CID 22949486

IUPAC(4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone
SMILESCc1ccc2c(C(=O)c3ccc(Br)c(C)c3)c(N(C)C)sc2c1
InChIInChI=1S/C19H18BrNOS/c1-11-5-7-14-16(9-11)23-19(21(3)4)17(14)18(22)13-6-8-15(20)12(2)10-13/h5-10H,1-4H3
InChIKeyXHRJLHPOYCWFBZ-UHFFFAOYSA-N
MW388.33 g/mol
LogP5.58
Rot. Bonds3

About (4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone

(4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone (PubChem CID 22949486) has the molecular formula C19H18BrNOS and a molecular weight of 388.33 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone
PubChem CID22949486
Molecular FormulaC19H18BrNOS
Molecular Weight388.33 g/mol
Exact Mass387.03
IUPAC Name(4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone
SMILESCc1ccc2c(C(=O)c3ccc(Br)c(C)c3)c(N(C)C)sc2c1
InChIInChI=1S/C19H18BrNOS/c1-11-5-7-14-16(9-11)23-19(21(3)4)17(14)18(22)13-6-8-15(20)12(2)10-13/h5-10H,1-4H3
InChIKeyXHRJLHPOYCWFBZ-UHFFFAOYSA-N
XLogP5.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.33
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone?
The IUPAC name of (4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone (CID 22949486) is (4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone is Cc1ccc2c(C(=O)c3ccc(Br)c(C)c3)c(N(C)C)sc2c1.
What is the InChIKey of (4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone?
The InChIKey is XHRJLHPOYCWFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNOS/c1-11-5-7-14-16(9-11)23-19(21(3)4)17(14)18(22)13-6-8-15(20)12(2)10-13/h5-10H,1-4H3.
What are the key properties of (4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone?
(4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone has a molecular weight of 388.33 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-[2-(dimethylamino)-6-methyl-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 22949486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).