N-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide

C12H8BrNO3S — CID 1225746

IUPACN-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)s1
InChIInChI=1S/C12H8BrNO3S/c13-11-4-3-10(18-11)12(15)14-7-1-2-8-9(5-7)17-6-16-8/h1-5H,6H2,(H,14,15)
InChIKeyCQKKZWHROYCHKQ-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.49
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide (PubChem CID 1225746) has the molecular formula C12H8BrNO3S and a molecular weight of 326.17 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide
PubChem CID1225746
Molecular FormulaC12H8BrNO3S
Molecular Weight326.17 g/mol
Exact Mass324.94
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)s1
InChIInChI=1S/C12H8BrNO3S/c13-11-4-3-10(18-11)12(15)14-7-1-2-8-9(5-7)17-6-16-8/h1-5H,6H2,(H,14,15)
InChIKeyCQKKZWHROYCHKQ-UHFFFAOYSA-N
XLogP3.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethoxyphenyl)thiophene-2-carboxamide
CID 670502
N-(Benzo[d][1,3]dioxol-5-yl)thiophene-2-carboxamide
CID 692194
N-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxamide
CID 1247262
N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylacetamide
CID 2478312
N-(1,3-benzodioxol-5-yl)-5-ethyl-4-methylthiophene-2-carboxamide
CID 4879656
N-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)thiophene-2-carboxamide
CID 2810390
Thiophene-2-carboxylic acid (3-hydroxy-4-methoxy-phenyl)-amide
CID 655048
N-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophenecarboxamide
CID 852871
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 1244355
N-1,3-benzodioxol-5-yl-5-chloro-2-thiophenecarboxamide
CID 1245396
N-1,3-benzodioxol-5-yl-5-methyl-3-thiophenecarboxamide
CID 1246707
N-(1,3-benzodioxol-5-yl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carboxamide
CID 1505084

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide (CID 1225746) is N-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide?
The InChIKey is CQKKZWHROYCHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO3S/c13-11-4-3-10(18-11)12(15)14-7-1-2-8-9(5-7)17-6-16-8/h1-5H,6H2,(H,14,15).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide has a molecular weight of 326.17 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-bromothiophene-2-carboxamide is sourced from PubChem (CID 1225746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).