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

C20H24N4O4S — CID 19165384

IUPACethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NN=Cc2ccc(N(C)C)cc2)sc(C(C)=O)c1C
InChIInChI=1S/C20H24N4O4S/c1-6-28-19(26)16-12(2)17(13(3)25)29-18(16)22-20(27)23-21-11-14-7-9-15(10-8-14)24(4)5/h7-11H,6H2,1-5H3,(H2,22,23,27)
InChIKeyQOIMDVRPDLPQND-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.66
Rot. Bonds7

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

ethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 19165384) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
PubChem CID19165384
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Nameethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NN=Cc2ccc(N(C)C)cc2)sc(C(C)=O)c1C
InChIInChI=1S/C20H24N4O4S/c1-6-28-19(26)16-12(2)17(13(3)25)29-18(16)22-20(27)23-21-11-14-7-9-15(10-8-14)24(4)5/h7-11H,6H2,1-5H3,(H2,22,23,27)
InChIKeyQOIMDVRPDLPQND-UHFFFAOYSA-N
XLogP3.66
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.66
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-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate
CID 19165385
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-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 5449819
ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568
ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1351593
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-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1186008
ethyl 5-acetyl-2-[(5-bromothiophene-2-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 2971519
ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8857116
ethyl 6-methyl-2-[[(E)-(4-methylphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19170959

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate (CID 19165384) is ethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NN=Cc2ccc(N(C)C)cc2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is QOIMDVRPDLPQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-6-28-19(26)16-12(2)17(13(3)25)29-18(16)22-20(27)23-21-11-14-7-9-15(10-8-14)24(4)5/h7-11H,6H2,1-5H3,(H2,22,23,27).
What are the key properties of ethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19165384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).