ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate

C19H17NO4S — CID 4156714

IUPACethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=CC2C(=O)c3ccccc3C2=O)sc(C)c1C
InChIInChI=1S/C19H17NO4S/c1-4-24-19(23)15-10(2)11(3)25-18(15)20-9-14-16(21)12-7-5-6-8-13(12)17(14)22/h5-9,14H,4H2,1-3H3
InChIKeySQTAJAPFLJYNMF-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.94
Rot. Bonds4

About ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4156714) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID4156714
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Nameethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=CC2C(=O)c3ccccc3C2=O)sc(C)c1C
InChIInChI=1S/C19H17NO4S/c1-4-24-19(23)15-10(2)11(3)25-18(15)20-9-14-16(21)12-7-5-6-8-13(12)17(14)22/h5-9,14H,4H2,1-3H3
InChIKeySQTAJAPFLJYNMF-UHFFFAOYSA-N
XLogP3.94
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate
CID 92538915
ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 749702
ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 21157509
ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135648554
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 915796
ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135544703
ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 5235496
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 3688283
ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate
CID 7838423
ethyl 4,5-dimethyl-2-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 51208454
ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135606867
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate (CID 4156714) is ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(N=CC2C(=O)c3ccccc3C2=O)sc(C)c1C.
What is the InChIKey of ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is SQTAJAPFLJYNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-4-24-19(23)15-10(2)11(3)25-18(15)20-9-14-16(21)12-7-5-6-8-13(12)17(14)22/h5-9,14H,4H2,1-3H3.
What are the key properties of ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4156714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).