ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

C21H21N3O6S — CID 26196881

IUPACethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H21N3O6S/c1-5-30-21(29)15-11(2)16(20(28)23(3)4)31-17(15)22-14(25)10-24-18(26)12-8-6-7-9-13(12)19(24)27/h6-9H,5,10H2,1-4H3,(H,22,25)
InChIKeyYLOAWIZIQSSCBP-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.17
Rot. Bonds6

About ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 26196881) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID26196881
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Nameethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H21N3O6S/c1-5-30-21(29)15-11(2)16(20(28)23(3)4)31-17(15)22-14(25)10-24-18(26)12-8-6-7-9-13(12)19(24)27/h6-9H,5,10H2,1-4H3,(H,22,25)
InChIKeyYLOAWIZIQSSCBP-UHFFFAOYSA-N
XLogP2.17
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 4804978
ethyl 2-[[2-(azocan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5110466
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895672
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
ethyl 5-(dimethylcarbamoyl)-2-[[2-(2-ethylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9105212
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
ethyl 2-(3-chloropropanoylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3354966
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2647713
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2684406
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate
CID 7027552
ethyl 5-(dimethylcarbamoyl)-2-[[2-(2-formylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 7762708
ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 3338728

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (CID 26196881) is ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is YLOAWIZIQSSCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-5-30-21(29)15-11(2)16(20(28)23(3)4)31-17(15)22-14(25)10-24-18(26)12-8-6-7-9-13(12)19(24)27/h6-9H,5,10H2,1-4H3,(H,22,25).
What are the key properties of ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 26196881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).