[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C23H21NO8S — CID 40854227

IUPAC[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H21NO8S/c1-3-28-23(27)20-14(15-9-8-13(2)31-15)12-33-21(20)24-19(25)11-30-22(26)18-10-29-16-6-4-5-7-17(16)32-18/h4-9,12,18H,3,10-11H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyCYLIDGBOIXUGBR-SFHVURJKSA-N
MW471.49 g/mol
LogP3.81
Rot. Bonds7

About [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 40854227) has the molecular formula C23H21NO8S and a molecular weight of 471.49 g/mol. Its IUPAC name is [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID40854227
Molecular FormulaC23H21NO8S
Molecular Weight471.49 g/mol
Exact Mass471.10
IUPAC Name[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H21NO8S/c1-3-28-23(27)20-14(15-9-8-13(2)31-15)12-33-21(20)24-19(25)11-30-22(26)18-10-29-16-6-4-5-7-17(16)32-18/h4-9,12,18H,3,10-11H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyCYLIDGBOIXUGBR-SFHVURJKSA-N
XLogP3.81
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[[2-[(1S,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 29183353
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 1157252
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625956
ethyl 2-[[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 2537881
ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 24600406
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate
CID 24579443
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
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] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4855192
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406996
ethyl 4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 40846895

Frequently Asked Questions

What is the IUPAC name of [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [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) is [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is CYLIDGBOIXUGBR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21NO8S/c1-3-28-23(27)20-14(15-9-8-13(2)31-15)12-33-21(20)24-19(25)11-30-22(26)18-10-29-16-6-4-5-7-17(16)32-18/h4-9,12,18H,3,10-11H2,1-2H3,(H,24,25)/t18-/m0/s1.
What are the key properties of [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 471.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 40854227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).