4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

C13H13BrN2OS — CID 4500732

IUPAC4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
SMILESCCc1sc(C(=O)NCc2ccncc2)cc1Br
InChIInChI=1S/C13H13BrN2OS/c1-2-11-10(14)7-12(18-11)13(17)16-8-9-3-5-15-6-4-9/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyBXEBUNYFMWACAO-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.40
Rot. Bonds4

About 4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide (PubChem CID 4500732) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
PubChem CID4500732
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
SMILESCCc1sc(C(=O)NCc2ccncc2)cc1Br
InChIInChI=1S/C13H13BrN2OS/c1-2-11-10(14)7-12(18-11)13(17)16-8-9-3-5-15-6-4-9/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyBXEBUNYFMWACAO-UHFFFAOYSA-N
XLogP3.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide (CID 4500732) is 4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide is CCc1sc(C(=O)NCc2ccncc2)cc1Br.
What is the InChIKey of 4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide?
The InChIKey is BXEBUNYFMWACAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-2-11-10(14)7-12(18-11)13(17)16-8-9-3-5-15-6-4-9/h3-7H,2,8H2,1H3,(H,16,17).
What are the key properties of 4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide?
4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide has a molecular weight of 325.23 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 4500732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).