4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid

C13H19NO3S — CID 141422273

IUPAC4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid
SMILESCCN(c1csc(C(=O)O)c1C)C1CCOCC1
InChIInChI=1S/C13H19NO3S/c1-3-14(10-4-6-17-7-5-10)11-8-18-12(9(11)2)13(15)16/h8,10H,3-7H2,1-2H3,(H,15,16)
InChIKeyKYEVVRGHABAAOF-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.76
Rot. Bonds4

About 4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid

4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid (PubChem CID 141422273) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid
PubChem CID141422273
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid
SMILESCCN(c1csc(C(=O)O)c1C)C1CCOCC1
InChIInChI=1S/C13H19NO3S/c1-3-14(10-4-6-17-7-5-10)11-8-18-12(9(11)2)13(15)16/h8,10H,3-7H2,1-2H3,(H,15,16)
InChIKeyKYEVVRGHABAAOF-UHFFFAOYSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-3-yl]propan-1-one
CID 129273860
5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
CID 156784024
1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone
CID 129108651
2-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide;hydrochloride
CID 142795826
ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 90273001
CID 144610773
CID 144610773
5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide
CID 86288041
5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid
CID 134340437
3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 82742607
methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate
CID 158612790
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid
CID 175138234
6-[ethyl(oxan-4-yl)amino]-3,5-dimethyl-1-benzofuran-2-carbaldehyde
CID 150942945

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid (CID 141422273) is 4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid is CCN(c1csc(C(=O)O)c1C)C1CCOCC1.
What is the InChIKey of 4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid?
The InChIKey is KYEVVRGHABAAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-14(10-4-6-17-7-5-10)11-8-18-12(9(11)2)13(15)16/h8,10H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid?
4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(oxan-4-yl)amino]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 141422273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).