4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide

C14H19Br2NO2S — CID 47210494

IUPAC4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide
SMILESCC1CCCCC1OCCNC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H19Br2NO2S/c1-9-4-2-3-5-11(9)19-7-6-17-14(18)12-8-10(15)13(16)20-12/h8-9,11H,2-7H2,1H3,(H,17,18)
InChIKeyONYUTRVFCJCWIL-UHFFFAOYSA-N
MW425.19 g/mol
LogP4.60
Rot. Bonds5

About 4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide

4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide (PubChem CID 47210494) has the molecular formula C14H19Br2NO2S and a molecular weight of 425.19 g/mol. Its IUPAC name is 4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide
PubChem CID47210494
Molecular FormulaC14H19Br2NO2S
Molecular Weight425.19 g/mol
Exact Mass422.95
IUPAC Name4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide
SMILESCC1CCCCC1OCCNC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H19Br2NO2S/c1-9-4-2-3-5-11(9)19-7-6-17-14(18)12-8-10(15)13(16)20-12/h8-9,11H,2-7H2,1H3,(H,17,18)
InChIKeyONYUTRVFCJCWIL-UHFFFAOYSA-N
XLogP4.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.19
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide (CID 47210494) is 4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide is CC1CCCCC1OCCNC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide?
The InChIKey is ONYUTRVFCJCWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO2S/c1-9-4-2-3-5-11(9)19-7-6-17-14(18)12-8-10(15)13(16)20-12/h8-9,11H,2-7H2,1H3,(H,17,18).
What are the key properties of 4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide?
4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide has a molecular weight of 425.19 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide is sourced from PubChem (CID 47210494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).