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

C18H18ClN3O4S — CID 1184671

IUPACethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NN=Cc2ccccc2Cl)sc(C(C)=O)c1C
InChIInChI=1S/C18H18ClN3O4S/c1-4-26-17(24)14-10(2)15(11(3)23)27-16(14)21-18(25)22-20-9-12-7-5-6-8-13(12)19/h5-9H,4H2,1-3H3,(H2,21,22,25)
InChIKeyGPZBSDWHXRJQEB-UHFFFAOYSA-N
MW407.88 g/mol
LogP4.24
Rot. Bonds6

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

ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 1184671) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
PubChem CID1184671
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Nameethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NN=Cc2ccccc2Cl)sc(C(C)=O)c1C
InChIInChI=1S/C18H18ClN3O4S/c1-4-26-17(24)14-10(2)15(11(3)23)27-16(14)21-18(25)22-20-9-12-7-5-6-8-13(12)19/h5-9H,4H2,1-3H3,(H2,21,22,25)
InChIKeyGPZBSDWHXRJQEB-UHFFFAOYSA-N
XLogP4.24
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 5449819
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
ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568
ethyl 2-[[2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 6878483
diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4564046
ethyl 5-acetyl-2-[(2-chloro-4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 6465136
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
ethyl 5-acetyl-2-[[2-[(3-chlorophenyl)methyl-methylamino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9251034
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate (CID 1184671) is ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NN=Cc2ccccc2Cl)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is GPZBSDWHXRJQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-4-26-17(24)14-10(2)15(11(3)23)27-16(14)21-18(25)22-20-9-12-7-5-6-8-13(12)19/h5-9H,4H2,1-3H3,(H2,21,22,25).
What are the key properties of ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 407.88 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1184671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).