ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate

C25H22N2O7S — CID 24600406

IUPACethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1scc(-c2ccc(C)o2)c1C(=O)OCC
InChIInChI=1S/C25H22N2O7S/c1-4-32-25(31)22-18(19-10-9-14(2)34-19)13-35-23(22)26-20(28)12-33-21(29)11-27-15(3)16-7-5-6-8-17(16)24(27)30/h5-10,13H,3-4,11-12H2,1-2H3,(H,26,28)
InChIKeyKCGYMUDWJVNRGF-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.10
Rot. Bonds8

About ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate

ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 24600406) has the molecular formula C25H22N2O7S and a molecular weight of 494.53 g/mol. Its IUPAC name is ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID24600406
Molecular FormulaC25H22N2O7S
Molecular Weight494.53 g/mol
Exact Mass494.11
IUPAC Nameethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1scc(-c2ccc(C)o2)c1C(=O)OCC
InChIInChI=1S/C25H22N2O7S/c1-4-32-25(31)22-18(19-10-9-14(2)34-19)13-35-23(22)26-20(28)12-33-21(29)11-27-15(3)16-7-5-6-8-17(16)24(27)30/h5-10,13H,3-4,11-12H2,1-2H3,(H,26,28)
InChIKeyKCGYMUDWJVNRGF-UHFFFAOYSA-N
XLogP4.10
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 4876967
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate
CID 24579443
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625956
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 40854227
ethyl 2-[[2-[(1S,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 29183353
ethyl 2-[[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 2537881
ethyl 2-[[2-[4-(carbamoylamino)benzoyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 2092276
ethyl 2-[[2-(2-acetamido-3-methylbenzoyl)oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 24602052
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4855192
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2507705
ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 23848884

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 24600406) is ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate is C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1scc(-c2ccc(C)o2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is KCGYMUDWJVNRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7S/c1-4-32-25(31)22-18(19-10-9-14(2)34-19)13-35-23(22)26-20(28)12-33-21(29)11-27-15(3)16-7-5-6-8-17(16)24(27)30/h5-10,13H,3-4,11-12H2,1-2H3,(H,26,28).
What are the key properties of ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 494.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24600406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).