methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate

C13H18BrNO2S — CID 144519140

IUPACmethyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(Br)cc1NC1CCC(C)CC1
InChIInChI=1S/C13H18BrNO2S/c1-8-3-5-9(6-4-8)15-10-7-11(14)18-12(10)13(16)17-2/h7-9,15H,3-6H2,1-2H3
InChIKeyFZDDFFKUQJCGAH-UHFFFAOYSA-N
MW332.26 g/mol
LogP4.29
Rot. Bonds3

About methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate

methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate (PubChem CID 144519140) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate
PubChem CID144519140
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Namemethyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(Br)cc1NC1CCC(C)CC1
InChIInChI=1S/C13H18BrNO2S/c1-8-3-5-9(6-4-8)15-10-7-11(14)18-12(10)13(16)17-2/h7-9,15H,3-6H2,1-2H3
InChIKeyFZDDFFKUQJCGAH-UHFFFAOYSA-N
XLogP4.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate (CID 144519140) is methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(Br)cc1NC1CCC(C)CC1.
What is the InChIKey of methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate?
The InChIKey is FZDDFFKUQJCGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-8-3-5-9(6-4-8)15-10-7-11(14)18-12(10)13(16)17-2/h7-9,15H,3-6H2,1-2H3.
What are the key properties of methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate?
methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate has a molecular weight of 332.26 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 144519140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).