ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate

C21H21NO4S — CID 21157509

IUPACethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1/N=C/C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21NO4S/c1-4-26-21(25)17-13(9-12(2)3)11-27-20(17)22-10-16-18(23)14-7-5-6-8-15(14)19(16)24/h5-8,10-12,16H,4,9H2,1-3H3/b22-10+
InChIKeyAAMSYBLEZSOPLA-LSHDLFTRSA-N
MW383.47 g/mol
LogP4.52
Rot. Bonds6

About ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate

ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 21157509) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID21157509
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Nameethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1/N=C/C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21NO4S/c1-4-26-21(25)17-13(9-12(2)3)11-27-20(17)22-10-16-18(23)14-7-5-6-8-15(14)19(16)24/h5-8,10-12,16H,4,9H2,1-3H3/b22-10+
InChIKeyAAMSYBLEZSOPLA-LSHDLFTRSA-N
XLogP4.52
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.52
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 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 4156714
ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 3723830
ethyl 2-[(2-fluorobenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 759977
ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7890647
[2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776327
ethyl 4-(2-methylpropyl)-2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 42969445
ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 55381591
ethyl 4-(2-chlorophenyl)-2-[(5-methylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate
CID 2363555
ethyl 4-(2-methylpropyl)-2-[[2-(4-oxopentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8613426
ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 4025513
ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate
CID 66933471
ethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 18131623

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 21157509) is ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1/N=C/C1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is AAMSYBLEZSOPLA-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-4-26-21(25)17-13(9-12(2)3)11-27-20(17)22-10-16-18(23)14-7-5-6-8-15(14)19(16)24/h5-8,10-12,16H,4,9H2,1-3H3/b22-10+.
What are the key properties of ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate?
ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 21157509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).