5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid

C15H21NO4S — CID 63942579

IUPAC5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
SMILESCC1CCC(N(C)C(=O)CSc2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C15H21NO4S/c1-10-3-5-11(6-4-10)16(2)13(17)9-21-14-8-7-12(20-14)15(18)19/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyUJZVIUBQJYQJBT-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.11
Rot. Bonds5

About 5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid

5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid (PubChem CID 63942579) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
PubChem CID63942579
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
SMILESCC1CCC(N(C)C(=O)CSc2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C15H21NO4S/c1-10-3-5-11(6-4-10)16(2)13(17)9-21-14-8-7-12(20-14)15(18)19/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyUJZVIUBQJYQJBT-UHFFFAOYSA-N
XLogP3.11
TPSA70.75 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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid (CID 63942579) is 5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid is CC1CCC(N(C)C(=O)CSc2ccc(C(=O)O)o2)CC1.
What is the InChIKey of 5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The InChIKey is UJZVIUBQJYQJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-3-5-11(6-4-10)16(2)13(17)9-21-14-8-7-12(20-14)15(18)19/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63942579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).