ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate

C20H23N3O5S — CID 5449819

IUPACethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N/N=C\c2ccccc2OCC)sc(C(C)=O)c1C
InChIInChI=1S/C20H23N3O5S/c1-5-27-15-10-8-7-9-14(15)11-21-23-20(26)22-18-16(19(25)28-6-2)12(3)17(29-18)13(4)24/h7-11H,5-6H2,1-4H3,(H2,22,23,26)/b21-11-
InChIKeyVJOLUBNNOFXLMP-NHDPSOOVSA-N
MW417.49 g/mol
LogP3.99
Rot. Bonds8

About ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 5449819) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
PubChem CID5449819
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Nameethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N/N=C\c2ccccc2OCC)sc(C(C)=O)c1C
InChIInChI=1S/C20H23N3O5S/c1-5-27-15-10-8-7-9-14(15)11-21-23-20(26)22-18-16(19(25)28-6-2)12(3)17(29-18)13(4)24/h7-11H,5-6H2,1-4H3,(H2,22,23,26)/b21-11-
InChIKeyVJOLUBNNOFXLMP-NHDPSOOVSA-N
XLogP3.99
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 1184671
ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 135604118
ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate
CID 19165385
ethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 19165384
diethyl 5-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19207576
ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
ethyl 5-acetyl-2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 1330443
methyl N-[(Z)-(2-ethoxyphenyl)methylideneamino]carbamate
CID 5417453
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate (CID 5449819) is ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)N/N=C\c2ccccc2OCC)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is VJOLUBNNOFXLMP-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-5-27-15-10-8-7-9-14(15)11-21-23-20(26)22-18-16(19(25)28-6-2)12(3)17(29-18)13(4)24/h7-11H,5-6H2,1-4H3,(H2,22,23,26)/b21-11-.
What are the key properties of ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 5449819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).