5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide

C11H14BrNO2S — CID 47314312

IUPAC5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCC1CCCOC1)c1ccc(Br)s1
InChIInChI=1S/C11H14BrNO2S/c12-10-4-3-9(16-10)11(14)13-6-8-2-1-5-15-7-8/h3-4,8H,1-2,5-7H2,(H,13,14)
InChIKeyCLQLSHUSUDZGJU-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.67
Rot. Bonds3

About 5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide

5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 47314312) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide
PubChem CID47314312
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCC1CCCOC1)c1ccc(Br)s1
InChIInChI=1S/C11H14BrNO2S/c12-10-4-3-9(16-10)11(14)13-6-8-2-1-5-15-7-8/h3-4,8H,1-2,5-7H2,(H,13,14)
InChIKeyCLQLSHUSUDZGJU-UHFFFAOYSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide (CID 47314312) is 5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide is O=C(NCC1CCCOC1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is CLQLSHUSUDZGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c12-10-4-3-9(16-10)11(14)13-6-8-2-1-5-15-7-8/h3-4,8H,1-2,5-7H2,(H,13,14).
What are the key properties of 5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide?
5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 304.21 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 47314312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).