4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide

C13H18BrNO3S — CID 86266650

IUPAC4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide
SMILESO=C(NCCC(O)C1CCOCC1)c1cc(Br)cs1
InChIInChI=1S/C13H18BrNO3S/c14-10-7-12(19-8-10)13(17)15-4-1-11(16)9-2-5-18-6-3-9/h7-9,11,16H,1-6H2,(H,15,17)
InChIKeyOMFGXBCACHPAQE-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.42
Rot. Bonds5

About 4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide

4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide (PubChem CID 86266650) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide
PubChem CID86266650
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide
SMILESO=C(NCCC(O)C1CCOCC1)c1cc(Br)cs1
InChIInChI=1S/C13H18BrNO3S/c14-10-7-12(19-8-10)13(17)15-4-1-11(16)9-2-5-18-6-3-9/h7-9,11,16H,1-6H2,(H,15,17)
InChIKeyOMFGXBCACHPAQE-UHFFFAOYSA-N
XLogP2.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide (CID 86266650) is 4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide is O=C(NCCC(O)C1CCOCC1)c1cc(Br)cs1.
What is the InChIKey of 4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide?
The InChIKey is OMFGXBCACHPAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c14-10-7-12(19-8-10)13(17)15-4-1-11(16)9-2-5-18-6-3-9/h7-9,11,16H,1-6H2,(H,15,17).
What are the key properties of 4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide?
4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide has a molecular weight of 348.26 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 86266650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).