[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C18H20N2O4S — CID 7837732

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C18H20N2O4S/c1-11-5-4-6-12(2)16(11)20-14(21)9-19-15(22)10-24-18(23)17-13(3)7-8-25-17/h4-8H,9-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyHLEPFDURHCNGTP-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.59
Rot. Bonds6

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 7837732) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID7837732
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C18H20N2O4S/c1-11-5-4-6-12(2)16(11)20-14(21)9-19-15(22)10-24-18(23)17-13(3)7-8-25-17/h4-8H,9-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyHLEPFDURHCNGTP-UHFFFAOYSA-N
XLogP2.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Benzylamino)-2-oxoethyl 3-methylthiophene-2-carboxylate
CID 3266695
(8-methyl-2-oxo-1H-quinolin-3-yl)methyl thiophene-2-carboxylate
CID 943384
2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2091944
[2-(2,6-Diethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2338102
2-Oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl thiophen-3-ylacetate
CID 2354782
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2432753
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 2478990
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate
CID 2481081
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate
CID 4828912
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602649
Thiophene-2-carboxylic acid (4-ethyl-phenylcarbamoyl)-methyl ester
CID 724429
Thiophene-2-carboxylic acid (2,3-dimethyl-phenylcarbamoyl)-methyl ester
CID 724449

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 7837732) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NCC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is HLEPFDURHCNGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-11-5-4-6-12(2)16(11)20-14(21)9-19-15(22)10-24-18(23)17-13(3)7-8-25-17/h4-8H,9-10H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7837732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).