4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid

C14H22N2O3S — CID 80727332

IUPAC4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCN(CC(=O)NC(C)C)Cc1cc(C(=O)O)sc1C
InChIInChI=1S/C14H22N2O3S/c1-5-16(8-13(17)15-9(2)3)7-11-6-12(14(18)19)20-10(11)4/h6,9H,5,7-8H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyYVJQTRCBYLEYMT-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.10
Rot. Bonds7

About 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80727332) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80727332
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCN(CC(=O)NC(C)C)Cc1cc(C(=O)O)sc1C
InChIInChI=1S/C14H22N2O3S/c1-5-16(8-13(17)15-9(2)3)7-11-6-12(14(18)19)20-10(11)4/h6,9H,5,7-8H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyYVJQTRCBYLEYMT-UHFFFAOYSA-N
XLogP2.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[ethyl-[[5-(hydrazinecarbonyl)-2-methylthiophen-3-yl]methyl]amino]acetamide
CID 80733732
3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 102767285
4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 82937516
2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-N-propan-2-ylacetamide
CID 54941727
2-[(4-amino-2-fluorophenyl)methyl-ethylamino]-N-propan-2-ylacetamide
CID 64769835
5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80728058
2-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]-N-propan-2-ylacetamide
CID 47117609
4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80731576
4-[[ethyl(propyl)amino]methyl]-5-methylthiophene-2-carbohydrazide
CID 80733715
5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244188
5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80727342
2-[ethyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylacetamide
CID 78791314

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid (CID 80727332) is 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid is CCN(CC(=O)NC(C)C)Cc1cc(C(=O)O)sc1C.
What is the InChIKey of 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is YVJQTRCBYLEYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-5-16(8-13(17)15-9(2)3)7-11-6-12(14(18)19)20-10(11)4/h6,9H,5,7-8H2,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 298.41 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80727332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).