4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide

C15H14BrNO3S — CID 1245134

IUPAC4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide
SMILESCCc1sc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C15H14BrNO3S/c1-2-13-10(16)8-14(21-13)15(18)17-9-3-4-11-12(7-9)20-6-5-19-11/h3-4,7-8H,2,5-6H2,1H3,(H,17,18)
InChIKeyWCVJLDOZWCHULZ-UHFFFAOYSA-N
MW368.25 g/mol
LogP4.10
Rot. Bonds3

About 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide

4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide (PubChem CID 1245134) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide
PubChem CID1245134
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide
SMILESCCc1sc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C15H14BrNO3S/c1-2-13-10(16)8-14(21-13)15(18)17-9-3-4-11-12(7-9)20-6-5-19-11/h3-4,7-8H,2,5-6H2,1H3,(H,17,18)
InChIKeyWCVJLDOZWCHULZ-UHFFFAOYSA-N
XLogP4.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide (CID 1245134) is 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide is CCc1sc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Br.
What is the InChIKey of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide?
The InChIKey is WCVJLDOZWCHULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c1-2-13-10(16)8-14(21-13)15(18)17-9-3-4-11-12(7-9)20-6-5-19-11/h3-4,7-8H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide?
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide has a molecular weight of 368.25 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylthiophene-2-carboxamide is sourced from PubChem (CID 1245134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).