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

C17H30BrNO2S — CID 144519139

IUPACethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate
SMILESCC.CC.COC(=O)c1sc(Br)cc1NC1CCC(C)CC1
InChIInChI=1S/C13H18BrNO2S.2C2H6/c1-8-3-5-9(6-4-8)15-10-7-11(14)18-12(10)13(16)17-2;2*1-2/h7-9,15H,3-6H2,1-2H3;2*1-2H3
InChIKeyQHFVKUSURCEIJC-UHFFFAOYSA-N
MW392.40 g/mol
LogP6.34
Rot. Bonds3

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

ethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate (PubChem CID 144519139) has the molecular formula C17H30BrNO2S and a molecular weight of 392.40 g/mol. Its IUPAC name is ethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate
PubChem CID144519139
Molecular FormulaC17H30BrNO2S
Molecular Weight392.40 g/mol
Exact Mass391.12
IUPAC Nameethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate
SMILESCC.CC.COC(=O)c1sc(Br)cc1NC1CCC(C)CC1
InChIInChI=1S/C13H18BrNO2S.2C2H6/c1-8-3-5-9(6-4-8)15-10-7-11(14)18-12(10)13(16)17-2;2*1-2/h7-9,15H,3-6H2,1-2H3;2*1-2H3
InChIKeyQHFVKUSURCEIJC-UHFFFAOYSA-N
XLogP6.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate (CID 144519139) is ethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate is CC.CC.COC(=O)c1sc(Br)cc1NC1CCC(C)CC1.
What is the InChIKey of ethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate?
The InChIKey is QHFVKUSURCEIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S.2C2H6/c1-8-3-5-9(6-4-8)15-10-7-11(14)18-12(10)13(16)17-2;2*1-2/h7-9,15H,3-6H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate?
ethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate has a molecular weight of 392.40 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-bromo-3-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 144519139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).