2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate

C24H22Cl3NO7S — CID 19415497

IUPAC2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)sc(C(=O)OCC)c1C
InChIInChI=1S/C24H22Cl3NO7S/c1-4-8-33-23(30)18-12(3)20(24(31)32-5-2)36-22(18)28-21(29)17-7-6-14(35-17)11-34-19-15(26)9-13(25)10-16(19)27/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,28,29)
InChIKeyFPOUYPSIMXWZRM-UHFFFAOYSA-N
MW574.87 g/mol
LogP7.18
Rot. Bonds10

About 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19415497) has the molecular formula C24H22Cl3NO7S and a molecular weight of 574.87 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID19415497
Molecular FormulaC24H22Cl3NO7S
Molecular Weight574.87 g/mol
Exact Mass573.02
IUPAC Name2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)sc(C(=O)OCC)c1C
InChIInChI=1S/C24H22Cl3NO7S/c1-4-8-33-23(30)18-12(3)20(24(31)32-5-2)36-22(18)28-21(29)17-7-6-14(35-17)11-34-19-15(26)9-13(25)10-16(19)27/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,28,29)
InChIKeyFPOUYPSIMXWZRM-UHFFFAOYSA-N
XLogP7.18
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.87
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)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-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19415489
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-propyl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19461383
2-O-ethyl 4-O-propyl 5-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19452922
diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19452868
ethyl 5-carbamoyl-2-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19459267
2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19461823
2-O-methyl 4-O-propyl 5-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19452674
propyl 2-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19457063
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
2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19465609
ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19463739

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 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) is 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)sc(C(=O)OCC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is FPOUYPSIMXWZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3NO7S/c1-4-8-33-23(30)18-12(3)20(24(31)32-5-2)36-22(18)28-21(29)17-7-6-14(35-17)11-34-19-15(26)9-13(25)10-16(19)27/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,28,29).
What are the key properties of 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 574.87 g/mol, XLogP of 7.18, 10 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-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19415497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).