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

C15H19BrN2O2S — CID 114889154

IUPAC3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide
SMILESCCOCCN(CC)C(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C15H19BrN2O2S/c1-3-18(8-9-20-4-2)15(19)14-13(17)12-10(16)6-5-7-11(12)21-14/h5-7H,3-4,8-9,17H2,1-2H3
InChIKeyYWJVLUFSBOPDJZ-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.74
Rot. Bonds6

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

3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide (PubChem CID 114889154) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide
PubChem CID114889154
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide
SMILESCCOCCN(CC)C(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C15H19BrN2O2S/c1-3-18(8-9-20-4-2)15(19)14-13(17)12-10(16)6-5-7-11(12)21-14/h5-7H,3-4,8-9,17H2,1-2H3
InChIKeyYWJVLUFSBOPDJZ-UHFFFAOYSA-N
XLogP3.74
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide
CID 114889066
3-amino-4-bromo-N-(3-ethoxypropyl)-1-benzothiophene-2-carboxamide
CID 114888910
3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 114889134
3-amino-N-ethyl-4-fluoro-N-propyl-1-benzothiophene-2-carboxamide
CID 79511482
3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 114889346
3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889363
6-amino-N-(2-ethoxyethyl)-N-ethylpyridine-2-carboxamide
CID 63691666
3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide
CID 114889180
3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
5-amino-N-(2-ethoxyethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide
CID 80616752
2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid
CID 68730463
N-(2-ethoxyethyl)-N-ethylbenzamide
CID 63718241

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide (CID 114889154) is 3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide is CCOCCN(CC)C(=O)c1sc2cccc(Br)c2c1N.
What is the InChIKey of 3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide?
The InChIKey is YWJVLUFSBOPDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-3-18(8-9-20-4-2)15(19)14-13(17)12-10(16)6-5-7-11(12)21-14/h5-7H,3-4,8-9,17H2,1-2H3.
What are the key properties of 3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide has a molecular weight of 371.30 g/mol, XLogP of 3.74, 6 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-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114889154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).