[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate

C22H22N2O5S — CID 5031541

IUPAC[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc3ccccc3n2)sc(C)c1CC
InChIInChI=1S/C22H22N2O5S/c1-4-15-13(3)30-20(19(15)22(27)28-5-2)24-18(25)12-29-21(26)17-11-10-14-8-6-7-9-16(14)23-17/h6-11H,4-5,12H2,1-3H3,(H,24,25)
InChIKeyBDBXVNPWSQNFMW-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.14
Rot. Bonds7

About [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate

[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 5031541) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
PubChem CID5031541
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc3ccccc3n2)sc(C)c1CC
InChIInChI=1S/C22H22N2O5S/c1-4-15-13(3)30-20(19(15)22(27)28-5-2)24-18(25)12-29-21(26)17-11-10-14-8-6-7-9-16(14)23-17/h6-11H,4-5,12H2,1-3H3,(H,24,25)
InChIKeyBDBXVNPWSQNFMW-UHFFFAOYSA-N
XLogP4.14
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate with MolForge

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Related Compounds

[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477324
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 5139557
dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2680634
ethyl 4-ethyl-5-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3999257
ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7500939
ethyl 4-ethyl-5-methyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 55360356
ethyl 4-ethyl-2-[[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 2538034
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4240658
[2-oxo-2-(pentan-3-ylamino)ethyl] quinoline-2-carboxylate
CID 2693091
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 3481111
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] quinoline-2-carboxylate
CID 7813108
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate (CID 5031541) is [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3ccccc3n2)sc(C)c1CC.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is BDBXVNPWSQNFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-4-15-13(3)30-20(19(15)22(27)28-5-2)24-18(25)12-29-21(26)17-11-10-14-8-6-7-9-16(14)23-17/h6-11H,4-5,12H2,1-3H3,(H,24,25).
What are the key properties of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate?
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 5031541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).