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

C13H13BrN2OS — CID 114888877

IUPAC3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCC2CC2)sc2cccc(Br)c12
InChIInChI=1S/C13H13BrN2OS/c14-8-2-1-3-9-10(8)11(15)12(18-9)13(17)16-6-7-4-5-7/h1-3,7H,4-6,15H2,(H,16,17)
InChIKeyBWHIJFTVXHOIPF-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.39
Rot. Bonds3

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

3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 114888877) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID114888877
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCC2CC2)sc2cccc(Br)c12
InChIInChI=1S/C13H13BrN2OS/c14-8-2-1-3-9-10(8)11(15)12(18-9)13(17)16-6-7-4-5-7/h1-3,7H,4-6,15H2,(H,16,17)
InChIKeyBWHIJFTVXHOIPF-UHFFFAOYSA-N
XLogP3.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114889327
3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-1-benzothiophene-2-carboxamide
CID 114889212
3-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114889183
3-amino-4-bromo-N-(3-ethoxypropyl)-1-benzothiophene-2-carboxamide
CID 114888910
3-amino-4-chloro-N-[(3-hydroxycyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106137816
3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide
CID 114889180
3-amino-4-bromo-N-[(E)-pent-3-enyl]-1-benzothiophene-2-carboxamide
CID 114889298
3-amino-4-bromo-N-[(2-methyloxolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114889230
3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide
CID 114889320
(3-amino-4-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114888933
3-amino-4-bromo-N-(3-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 114888956
3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 106410244

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide (CID 114888877) is 3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NCC2CC2)sc2cccc(Br)c12.
What is the InChIKey of 3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is BWHIJFTVXHOIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-8-2-1-3-9-10(8)11(15)12(18-9)13(17)16-6-7-4-5-7/h1-3,7H,4-6,15H2,(H,16,17).
What are the key properties of 3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 325.23 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114888877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).