2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate

C23H23NO7S — CID 19465609

IUPAC2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(COc3cccc(C)c3)o2)c(C(=O)OC)c1C
InChIInChI=1S/C23H23NO7S/c1-5-29-23(27)19-14(3)18(22(26)28-4)21(32-19)24-20(25)17-10-9-16(31-17)12-30-15-8-6-7-13(2)11-15/h6-11H,5,12H2,1-4H3,(H,24,25)
InChIKeyXUSFJWIOFXJCRR-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.75
Rot. Bonds8

About 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19465609) has the molecular formula C23H23NO7S and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID19465609
Molecular FormulaC23H23NO7S
Molecular Weight457.50 g/mol
Exact Mass457.12
IUPAC Name2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(COc3cccc(C)c3)o2)c(C(=O)OC)c1C
InChIInChI=1S/C23H23NO7S/c1-5-29-23(27)19-14(3)18(22(26)28-4)21(32-19)24-20(25)17-10-9-16(31-17)12-30-15-8-6-7-13(2)11-15/h6-11H,5,12H2,1-4H3,(H,24,25)
InChIKeyXUSFJWIOFXJCRR-UHFFFAOYSA-N
XLogP4.75
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19465611
2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19412857
diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19452868
ethyl 5-carbamoyl-2-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19449002
ethyl 5-acetyl-2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19455219
dimethyl 5-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19467511
2-O-methyl 4-O-propyl 5-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19452674
dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19459255
diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453
2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19415497
2-O-ethyl 4-O-propyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19459262
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19461374

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 19465609) is 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(COc3cccc(C)c3)o2)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is XUSFJWIOFXJCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7S/c1-5-29-23(27)19-14(3)18(22(26)28-4)21(32-19)24-20(25)17-10-9-16(31-17)12-30-15-8-6-7-13(2)11-15/h6-11H,5,12H2,1-4H3,(H,24,25).
What are the key properties of 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 457.50 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19465609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).