2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C20H20N2O6S2 — CID 23746322

IUPAC2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCSc2nc3ccccc3o2)c(C(=O)OC)c1C
InChIInChI=1S/C20H20N2O6S2/c1-4-27-19(25)16-11(2)15(18(24)26-3)17(30-16)22-14(23)9-10-29-20-21-12-7-5-6-8-13(12)28-20/h5-8H,4,9-10H2,1-3H3,(H,22,23)
InChIKeyFORWGOVDJJKSBM-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.28
Rot. Bonds8

About 2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 23746322) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID23746322
Molecular FormulaC20H20N2O6S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC Name2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCSc2nc3ccccc3o2)c(C(=O)OC)c1C
InChIInChI=1S/C20H20N2O6S2/c1-4-27-19(25)16-11(2)15(18(24)26-3)17(30-16)22-14(23)9-10-29-20-21-12-7-5-6-8-13(12)28-20/h5-8H,4,9-10H2,1-3H3,(H,22,23)
InChIKeyFORWGOVDJJKSBM-UHFFFAOYSA-N
XLogP4.28
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19727859
2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23889481
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4159557
dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 30208823
diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3478454
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1342250
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19727851
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2243434

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 23746322) is 2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CCSc2nc3ccccc3o2)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is FORWGOVDJJKSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S2/c1-4-27-19(25)16-11(2)15(18(24)26-3)17(30-16)22-14(23)9-10-29-20-21-12-7-5-6-8-13(12)28-20/h5-8H,4,9-10H2,1-3H3,(H,22,23).
What are the key properties of 2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 23746322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).