4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide

C12H15Br2NO2S — CID 64929121

IUPAC4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCC1CCCCC1O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H15Br2NO2S/c13-8-5-10(18-11(8)14)12(17)15-6-7-3-1-2-4-9(7)16/h5,7,9,16H,1-4,6H2,(H,15,17)
InChIKeyVEAXPGGDSUEGOX-UHFFFAOYSA-N
MW397.13 g/mol
LogP3.55
Rot. Bonds3

About 4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide

4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide (PubChem CID 64929121) has the molecular formula C12H15Br2NO2S and a molecular weight of 397.13 g/mol. Its IUPAC name is 4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide
PubChem CID64929121
Molecular FormulaC12H15Br2NO2S
Molecular Weight397.13 g/mol
Exact Mass394.92
IUPAC Name4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCC1CCCCC1O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H15Br2NO2S/c13-8-5-10(18-11(8)14)12(17)15-6-7-3-1-2-4-9(7)16/h5,7,9,16H,1-4,6H2,(H,15,17)
InChIKeyVEAXPGGDSUEGOX-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide (CID 64929121) is 4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide is O=C(NCC1CCCCC1O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide?
The InChIKey is VEAXPGGDSUEGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S/c13-8-5-10(18-11(8)14)12(17)15-6-7-3-1-2-4-9(7)16/h5,7,9,16H,1-4,6H2,(H,15,17).
What are the key properties of 4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide?
4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide has a molecular weight of 397.13 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 64929121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).