5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid

C18H28N2O3S — CID 126623920

IUPAC5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid
SMILESCCN(c1scc(C(=O)O)c1C)C1CCC(N2CC(OC)C2)CC1
InChIInChI=1S/C18H28N2O3S/c1-4-20(17-12(2)16(11-24-17)18(21)22)14-7-5-13(6-8-14)19-9-15(10-19)23-3/h11,13-15H,4-10H2,1-3H3,(H,21,22)
InChIKeyYKWZMMQNUYZGBE-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.22
Rot. Bonds6

About 5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid

5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid (PubChem CID 126623920) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid
PubChem CID126623920
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid
SMILESCCN(c1scc(C(=O)O)c1C)C1CCC(N2CC(OC)C2)CC1
InChIInChI=1S/C18H28N2O3S/c1-4-20(17-12(2)16(11-24-17)18(21)22)14-7-5-13(6-8-14)19-9-15(10-19)23-3/h11,13-15H,4-10H2,1-3H3,(H,21,22)
InChIKeyYKWZMMQNUYZGBE-UHFFFAOYSA-N
XLogP3.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid?
The IUPAC name of 5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid (CID 126623920) is 5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid?
The canonical SMILES for 5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid is CCN(c1scc(C(=O)O)c1C)C1CCC(N2CC(OC)C2)CC1.
What is the InChIKey of 5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid?
The InChIKey is YKWZMMQNUYZGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-4-20(17-12(2)16(11-24-17)18(21)22)14-7-5-13(6-8-14)19-9-15(10-19)23-3/h11,13-15H,4-10H2,1-3H3,(H,21,22).
What are the key properties of 5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid?
5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid has a molecular weight of 352.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 126623920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).