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

C14H14BrN3OS — CID 114889066

IUPAC3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide
SMILESCCN(CCC#N)C(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C14H14BrN3OS/c1-2-18(8-4-7-16)14(19)13-12(17)11-9(15)5-3-6-10(11)20-13/h3,5-6H,2,4,8,17H2,1H3
InChIKeyOITJALTYHUUYNH-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.62
Rot. Bonds4

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

3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide (PubChem CID 114889066) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide
PubChem CID114889066
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide
SMILESCCN(CCC#N)C(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C14H14BrN3OS/c1-2-18(8-4-7-16)14(19)13-12(17)11-9(15)5-3-6-10(11)20-13/h3,5-6H,2,4,8,17H2,1H3
InChIKeyOITJALTYHUUYNH-UHFFFAOYSA-N
XLogP3.62
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide
CID 114889154
3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide
CID 113366975
3-amino-N-ethyl-4-fluoro-N-propyl-1-benzothiophene-2-carboxamide
CID 79511482
3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide
CID 79516002
3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 114889346
3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 114889134
3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889363
3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide
CID 114888997
3-amino-4-bromo-N-(3-ethoxypropyl)-1-benzothiophene-2-carboxamide
CID 114888910
3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 114907871
3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
3-amino-6-bromo-N-ethyl-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 114907804

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide (CID 114889066) is 3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide is CCN(CCC#N)C(=O)c1sc2cccc(Br)c2c1N.
What is the InChIKey of 3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide?
The InChIKey is OITJALTYHUUYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c1-2-18(8-4-7-16)14(19)13-12(17)11-9(15)5-3-6-10(11)20-13/h3,5-6H,2,4,8,17H2,1H3.
What are the key properties of 3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide has a molecular weight of 352.26 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114889066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).