ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate

C21H24N2O7S2 — CID 29485146

IUPACethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CCC(=O)c2ccc(C)s2)sc(C(=O)NC)c1C
InChIInChI=1S/C21H24N2O7S2/c1-5-29-21(28)17-12(3)18(19(27)22-4)32-20(17)23-15(25)10-30-16(26)9-7-13(24)14-8-6-11(2)31-14/h6,8H,5,7,9-10H2,1-4H3,(H,22,27)(H,23,25)
InChIKeyIKTQLHBOKPRHHX-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.11
Rot. Bonds10

About ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 29485146) has the molecular formula C21H24N2O7S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID29485146
Molecular FormulaC21H24N2O7S2
Molecular Weight480.56 g/mol
Exact Mass480.10
IUPAC Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CCC(=O)c2ccc(C)s2)sc(C(=O)NC)c1C
InChIInChI=1S/C21H24N2O7S2/c1-5-29-21(28)17-12(3)18(19(27)22-4)32-20(17)23-15(25)10-30-16(26)9-7-13(24)14-8-6-11(2)31-14/h6,8H,5,7,9-10H2,1-4H3,(H,22,27)(H,23,25)
InChIKeyIKTQLHBOKPRHHX-UHFFFAOYSA-N
XLogP3.11
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 3984044
ethyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2558628
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561963
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2640489
ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 41044772
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8673349
ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7763825
ethyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7818652
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7777856
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[2-(2-methylindol-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 34771944
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 29485146) is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)CCC(=O)c2ccc(C)s2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is IKTQLHBOKPRHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S2/c1-5-29-21(28)17-12(3)18(19(27)22-4)32-20(17)23-15(25)10-30-16(26)9-7-13(24)14-8-6-11(2)31-14/h6,8H,5,7,9-10H2,1-4H3,(H,22,27)(H,23,25).
What are the key properties of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 29485146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).