3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide

C17H14BrNOS — CID 55760696

IUPAC3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide
SMILESCCN(C(=O)c1sccc1Br)c1cccc2ccccc12
InChIInChI=1S/C17H14BrNOS/c1-2-19(17(20)16-14(18)10-11-21-16)15-9-5-7-12-6-3-4-8-13(12)15/h3-11H,2H2,1H3
InChIKeyQDJDYNJPEJVOKV-UHFFFAOYSA-N
MW360.28 g/mol
LogP5.33
Rot. Bonds3

About 3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide

3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide (PubChem CID 55760696) has the molecular formula C17H14BrNOS and a molecular weight of 360.28 g/mol. Its IUPAC name is 3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide
PubChem CID55760696
Molecular FormulaC17H14BrNOS
Molecular Weight360.28 g/mol
Exact Mass359.00
IUPAC Name3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide
SMILESCCN(C(=O)c1sccc1Br)c1cccc2ccccc12
InChIInChI=1S/C17H14BrNOS/c1-2-19(17(20)16-14(18)10-11-21-16)15-9-5-7-12-6-3-4-8-13(12)15/h3-11H,2H2,1H3
InChIKeyQDJDYNJPEJVOKV-UHFFFAOYSA-N
XLogP5.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide (CID 55760696) is 3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide is CCN(C(=O)c1sccc1Br)c1cccc2ccccc12.
What is the InChIKey of 3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide?
The InChIKey is QDJDYNJPEJVOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNOS/c1-2-19(17(20)16-14(18)10-11-21-16)15-9-5-7-12-6-3-4-8-13(12)15/h3-11H,2H2,1H3.
What are the key properties of 3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide?
3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide has a molecular weight of 360.28 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-N-naphthalen-1-ylthiophene-2-carboxamide is sourced from PubChem (CID 55760696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).