3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide

C13H11BrN4O2S — CID 106410244

IUPAC3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCCc2ncon2)sc2cccc(Br)c12
InChIInChI=1S/C13H11BrN4O2S/c14-7-2-1-3-8-10(7)11(15)12(21-8)13(19)16-5-4-9-17-6-20-18-9/h1-3,6H,4-5,15H2,(H,16,19)
InChIKeyBCUWCDRMIZUKLX-UHFFFAOYSA-N
MW367.23 g/mol
LogP2.60
Rot. Bonds4

About 3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide

3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 106410244) has the molecular formula C13H11BrN4O2S and a molecular weight of 367.23 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID106410244
Molecular FormulaC13H11BrN4O2S
Molecular Weight367.23 g/mol
Exact Mass365.98
IUPAC Name3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCCc2ncon2)sc2cccc(Br)c12
InChIInChI=1S/C13H11BrN4O2S/c14-7-2-1-3-8-10(7)11(15)12(21-8)13(19)16-5-4-9-17-6-20-18-9/h1-3,6H,4-5,15H2,(H,16,19)
InChIKeyBCUWCDRMIZUKLX-UHFFFAOYSA-N
XLogP2.60
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 106410237
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-[(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-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 106410197
3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-1-benzothiophene-2-carboxamide
CID 114889212
3-amino-2-chloro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106391680
3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide
CID 114889320
3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114889327
3-amino-4-bromo-N-pyrimidin-5-yl-1-benzothiophene-2-carboxamide
CID 107590357

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 106410244) is 3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NCCc2ncon2)sc2cccc(Br)c12.
What is the InChIKey of 3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BCUWCDRMIZUKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2S/c14-7-2-1-3-8-10(7)11(15)12(21-8)13(19)16-5-4-9-17-6-20-18-9/h1-3,6H,4-5,15H2,(H,16,19).
What are the key properties of 3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 367.23 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106410244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).