ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate

C17H18N4O4S — CID 19165385

IUPACethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NN=Cc2cccnc2)sc(C(C)=O)c1C
InChIInChI=1S/C17H18N4O4S/c1-4-25-16(23)13-10(2)14(11(3)22)26-15(13)20-17(24)21-19-9-12-6-5-7-18-8-12/h5-9H,4H2,1-3H3,(H2,20,21,24)
InChIKeySBEFLPLVHVDVJY-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.99
Rot. Bonds6

About ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate (PubChem CID 19165385) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate
PubChem CID19165385
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Nameethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NN=Cc2cccnc2)sc(C(C)=O)c1C
InChIInChI=1S/C17H18N4O4S/c1-4-25-16(23)13-10(2)14(11(3)22)26-15(13)20-17(24)21-19-9-12-6-5-7-18-8-12/h5-9H,4H2,1-3H3,(H2,20,21,24)
InChIKeySBEFLPLVHVDVJY-UHFFFAOYSA-N
XLogP2.99
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.99
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-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 19165384
ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 1184671
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 N-[(Z)-pyridin-3-ylmethylideneamino]carbamate
CID 5407780
ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568
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-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1351593
ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 78844739
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
ethyl 5-acetyl-4-methyl-2-[(1-methylpyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19262460
ethyl 5-acetyl-2-[(5-bromothiophene-2-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 2971519

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate (CID 19165385) is ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NN=Cc2cccnc2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate?
The InChIKey is SBEFLPLVHVDVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-4-25-16(23)13-10(2)14(11(3)22)26-15(13)20-17(24)21-19-9-12-6-5-7-18-8-12/h5-9H,4H2,1-3H3,(H2,20,21,24).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19165385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).