3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide

C13H15BrN2O2S2 — CID 114889320

IUPAC3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide
SMILESCC(CNC(=O)c1sc2cccc(Br)c2c1N)S(C)=O
InChIInChI=1S/C13H15BrN2O2S2/c1-7(20(2)18)6-16-13(17)12-11(15)10-8(14)4-3-5-9(10)19-12/h3-5,7H,6,15H2,1-2H3,(H,16,17)
InChIKeyZWIMRCAAYOGPAJ-UHFFFAOYSA-N
MW375.31 g/mol
LogP2.74
Rot. Bonds4

About 3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide

3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide (PubChem CID 114889320) has the molecular formula C13H15BrN2O2S2 and a molecular weight of 375.31 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide
PubChem CID114889320
Molecular FormulaC13H15BrN2O2S2
Molecular Weight375.31 g/mol
Exact Mass373.98
IUPAC Name3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide
SMILESCC(CNC(=O)c1sc2cccc(Br)c2c1N)S(C)=O
InChIInChI=1S/C13H15BrN2O2S2/c1-7(20(2)18)6-16-13(17)12-11(15)10-8(14)4-3-5-9(10)19-12/h3-5,7H,6,15H2,1-2H3,(H,16,17)
InChIKeyZWIMRCAAYOGPAJ-UHFFFAOYSA-N
XLogP2.74
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889220
3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide
CID 114889180
3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
3-amino-4-bromo-N-(1-thiophen-2-ylethyl)-1-benzothiophene-2-carboxamide
CID 114888970
3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide
CID 114889298
3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114889183
3-amino-4-bromo-N-[1-(methylamino)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 114889047
3-amino-4-bromo-N-(3-ethoxypropyl)-1-benzothiophene-2-carboxamide
CID 114888910
3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-1-benzothiophene-2-carboxamide
CID 114889212
3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114889327
3-amino-4-bromo-N-[(2-methyloxolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114889230
3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 114889346

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide (CID 114889320) is 3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide is CC(CNC(=O)c1sc2cccc(Br)c2c1N)S(C)=O.
What is the InChIKey of 3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZWIMRCAAYOGPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S2/c1-7(20(2)18)6-16-13(17)12-11(15)10-8(14)4-3-5-9(10)19-12/h3-5,7H,6,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 375.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114889320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).