5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide

C16H12BrNO3S — CID 122195496

IUPAC5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide
SMILESCN(C(=O)C1=Cc2cc(Br)ccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C16H12BrNO3S/c1-18(13-5-3-2-4-6-13)16(19)15-10-11-9-12(17)7-8-14(11)22(15,20)21/h2-10H,1H3
InChIKeyYHDREXDVYNOKAS-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.24
Rot. Bonds2

About 5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide

5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide (PubChem CID 122195496) has the molecular formula C16H12BrNO3S and a molecular weight of 378.25 g/mol. Its IUPAC name is 5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide
PubChem CID122195496
Molecular FormulaC16H12BrNO3S
Molecular Weight378.25 g/mol
Exact Mass376.97
IUPAC Name5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide
SMILESCN(C(=O)C1=Cc2cc(Br)ccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C16H12BrNO3S/c1-18(13-5-3-2-4-6-13)16(19)15-10-11-9-12(17)7-8-14(11)22(15,20)21/h2-10H,1H3
InChIKeyYHDREXDVYNOKAS-UHFFFAOYSA-N
XLogP3.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide (CID 122195496) is 5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide is CN(C(=O)C1=Cc2cc(Br)ccc2S1(=O)=O)c1ccccc1.
What is the InChIKey of 5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide?
The InChIKey is YHDREXDVYNOKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3S/c1-18(13-5-3-2-4-6-13)16(19)15-10-11-9-12(17)7-8-14(11)22(15,20)21/h2-10H,1H3.
What are the key properties of 5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide?
5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide has a molecular weight of 378.25 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-1,1-dioxo-N-phenyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 122195496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).