3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide

C12H11BrN2OS — CID 114907665

IUPAC3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NC2CC2)sc2cc(Br)ccc12
InChIInChI=1S/C12H11BrN2OS/c13-6-1-4-8-9(5-6)17-11(10(8)14)12(16)15-7-2-3-7/h1,4-5,7H,2-3,14H2,(H,15,16)
InChIKeyFMYFXNVZPAOFFO-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.14
Rot. Bonds2

About 3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide

3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide (PubChem CID 114907665) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide
PubChem CID114907665
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NC2CC2)sc2cc(Br)ccc12
InChIInChI=1S/C12H11BrN2OS/c13-6-1-4-8-9(5-6)17-11(10(8)14)12(16)15-7-2-3-7/h1,4-5,7H,2-3,14H2,(H,15,16)
InChIKeyFMYFXNVZPAOFFO-UHFFFAOYSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-5-bromo-N-cyclopentyl-1-benzothiophene-2-carboxamide
CID 114896323
3-amino-6-bromo-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 114907933
3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114908127
3-amino-6-bromo-N-(oxan-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114907958
3-amino-N-(2-amino-2-oxoethyl)-6-bromo-1-benzothiophene-2-carboxamide
CID 114907674
3-amino-6-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114907732
3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide
CID 114908150
3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 114907967
3-amino-6-bromo-N-(cyclohex-3-en-1-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114907902
3-amino-6-bromo-N-cyclobutyl-N-methyl-1-benzothiophene-2-carboxamide
CID 114908151
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 114907930
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 114907655

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide (CID 114907665) is 3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NC2CC2)sc2cc(Br)ccc12.
What is the InChIKey of 3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide?
The InChIKey is FMYFXNVZPAOFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c13-6-1-4-8-9(5-6)17-11(10(8)14)12(16)15-7-2-3-7/h1,4-5,7H,2-3,14H2,(H,15,16).
What are the key properties of 3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide has a molecular weight of 311.20 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114907665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).