3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide

C15H17BrN2O2S — CID 114888997

IUPAC3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide
SMILESCN(C(=O)c1sc2cccc(Br)c2c1N)C1CCOCC1
InChIInChI=1S/C15H17BrN2O2S/c1-18(9-5-7-20-8-6-9)15(19)14-13(17)12-10(16)3-2-4-11(12)21-14/h2-4,9H,5-8,17H2,1H3
InChIKeyYFUYYGWGKYWDEM-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.50
Rot. Bonds2

About 3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide

3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide (PubChem CID 114888997) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide
PubChem CID114888997
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide
SMILESCN(C(=O)c1sc2cccc(Br)c2c1N)C1CCOCC1
InChIInChI=1S/C15H17BrN2O2S/c1-18(9-5-7-20-8-6-9)15(19)14-13(17)12-10(16)3-2-4-11(12)21-14/h2-4,9H,5-8,17H2,1H3
InChIKeyYFUYYGWGKYWDEM-UHFFFAOYSA-N
XLogP3.50
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N,7-dimethyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide
CID 107112879
3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
2-amino-N-methyl-N-(oxan-4-yl)benzamide
CID 43610601
3-amino-6-bromo-N-cyclobutyl-N-methyl-1-benzothiophene-2-carboxamide
CID 114908151
3-amino-4-bromo-N-[(2-methyloxolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114889230
3-amino-5-bromo-N-cyclopentyl-N-methyl-1-benzothiophene-2-carboxamide
CID 114896397
3-amino-4-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114889327
3-amino-2-hydroxy-N-methyl-N-(oxan-4-yl)benzamide
CID 113386399
4-amino-2-(dimethylamino)-N-methyl-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide
CID 116670500
4-amino-3-bromo-N-methyl-N-(oxolan-3-yl)benzamide
CID 82737848
3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide
CID 114889066
2-bromo-N-methyl-N-(oxolan-3-yl)benzamide
CID 78954018

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide (CID 114888997) is 3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide is CN(C(=O)c1sc2cccc(Br)c2c1N)C1CCOCC1.
What is the InChIKey of 3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is YFUYYGWGKYWDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-18(9-5-7-20-8-6-9)15(19)14-13(17)12-10(16)3-2-4-11(12)21-14/h2-4,9H,5-8,17H2,1H3.
What are the key properties of 3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 369.28 g/mol, XLogP of 3.50, 2 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-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114888997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).