3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide

C13H13BrN2O2S — CID 114908150

IUPAC3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NC2(CO)CC2)sc2cc(Br)ccc12
InChIInChI=1S/C13H13BrN2O2S/c14-7-1-2-8-9(5-7)19-11(10(8)15)12(18)16-13(6-17)3-4-13/h1-2,5,17H,3-4,6,15H2,(H,16,18)
InChIKeyLDRWTZJMDVJSIR-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.50
Rot. Bonds3

About 3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide

3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide (PubChem CID 114908150) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide
PubChem CID114908150
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NC2(CO)CC2)sc2cc(Br)ccc12
InChIInChI=1S/C13H13BrN2O2S/c14-7-1-2-8-9(5-7)19-11(10(8)15)12(18)16-13(6-17)3-4-13/h1-2,5,17H,3-4,6,15H2,(H,16,18)
InChIKeyLDRWTZJMDVJSIR-UHFFFAOYSA-N
XLogP2.50
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 114907665
3-amino-6-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114908078
3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide
CID 106149667
3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114908042
3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide
CID 114907731
3-amino-6-bromo-N-[(2-methyloxolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114908031
3-amino-6-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114907732
3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 114907967
3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114908127
3-amino-5-bromo-N-(1-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 114896551
3-amino-6-bromo-N-(oxan-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114907958
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 114907930

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide (CID 114908150) is 3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NC2(CO)CC2)sc2cc(Br)ccc12.
What is the InChIKey of 3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LDRWTZJMDVJSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c14-7-1-2-8-9(5-7)19-11(10(8)15)12(18)16-13(6-17)3-4-13/h1-2,5,17H,3-4,6,15H2,(H,16,18).
What are the key properties of 3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide has a molecular weight of 341.23 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114908150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).