ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate

C14H20N2O4S — CID 54432745

IUPACethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate
SMILESCCOC=Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OCC
InChIInChI=1S/C14H20N2O4S/c1-6-19-8-15-12-10(14(18)20-7-2)9(3)11(21-12)13(17)16(4)5/h8H,6-7H2,1-5H3
InChIKeyWIQKTVVLASRZQL-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.63
Rot. Bonds6

About ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate

ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate (PubChem CID 54432745) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate
PubChem CID54432745
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Nameethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate
SMILESCCOC=Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OCC
InChIInChI=1S/C14H20N2O4S/c1-6-19-8-15-12-10(14(18)20-7-2)9(3)11(21-12)13(17)16(4)5/h8H,6-7H2,1-5H3
InChIKeyWIQKTVVLASRZQL-UHFFFAOYSA-N
XLogP2.63
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 735026
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-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
ethyl 2-(3-chloropropanoylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3354966
ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4598633
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate
CID 4108131
ethyl 5-(dimethylcarbamoyl)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylthiophene-3-carboxylate
CID 4206476
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895671
ethyl 2-[(4-chlorobenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5244334
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 84560424
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625984
ethyl 2-[[2-(azocan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5110466

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate (CID 54432745) is ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate is CCOC=Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate?
The InChIKey is WIQKTVVLASRZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-6-19-8-15-12-10(14(18)20-7-2)9(3)11(21-12)13(17)16(4)5/h8H,6-7H2,1-5H3.
What are the key properties of ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate?
ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-2-(ethoxymethylideneamino)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 54432745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).