4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid

C15H21NO4S — CID 66436690

IUPAC4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid
SMILESCC1CCC(N(C)C(=O)COc2csc(C(=O)O)c2)CC1
InChIInChI=1S/C15H21NO4S/c1-10-3-5-11(6-4-10)16(2)14(17)8-20-12-7-13(15(18)19)21-9-12/h7,9-11H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyVQTINKCCEULWGW-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.86
Rot. Bonds5

About 4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid

4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid (PubChem CID 66436690) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid
PubChem CID66436690
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid
SMILESCC1CCC(N(C)C(=O)COc2csc(C(=O)O)c2)CC1
InChIInChI=1S/C15H21NO4S/c1-10-3-5-11(6-4-10)16(2)14(17)8-20-12-7-13(15(18)19)21-9-12/h7,9-11H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyVQTINKCCEULWGW-UHFFFAOYSA-N
XLogP2.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid (CID 66436690) is 4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid is CC1CCC(N(C)C(=O)COc2csc(C(=O)O)c2)CC1.
What is the InChIKey of 4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid?
The InChIKey is VQTINKCCEULWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-3-5-11(6-4-10)16(2)14(17)8-20-12-7-13(15(18)19)21-9-12/h7,9-11H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid?
4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 66436690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).