4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H20ClNO6S — CID 23989450

IUPAC4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)sc(C(=O)OC)c1C
InChIInChI=1S/C22H20ClNO6S/c1-5-29-21(26)17-12(3)18(22(27)28-4)31-20(17)24-19(25)16-10-9-15(30-16)13-7-6-8-14(23)11(13)2/h6-10H,5H2,1-4H3,(H,24,25)
InChIKeyAYLWLXYOOXOSAO-UHFFFAOYSA-N
MW461.92 g/mol
LogP5.49
Rot. Bonds6

About 4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 23989450) has the molecular formula C22H20ClNO6S and a molecular weight of 461.92 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID23989450
Molecular FormulaC22H20ClNO6S
Molecular Weight461.92 g/mol
Exact Mass461.07
IUPAC Name4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)sc(C(=O)OC)c1C
InChIInChI=1S/C22H20ClNO6S/c1-5-29-21(26)17-12(3)18(22(27)28-4)31-20(17)24-19(25)16-10-9-15(30-16)13-7-6-8-14(23)11(13)2/h6-10H,5H2,1-4H3,(H,24,25)
InChIKeyAYLWLXYOOXOSAO-UHFFFAOYSA-N
XLogP5.49
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.92
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

diethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1016770
4-O-ethyl 2-O-methyl 5-[(5-bromofuran-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1280314
dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19459255
ethyl 5-carbamoyl-2-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19459267
2-O-ethyl 4-O-propyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19459262
4-O-ethyl 2-O-methyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1327584
diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 2294796
4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 17114028
2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19465609
ethyl 4,5-dimethyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 896051
4-O-ethyl 2-O-methyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23935099
ethyl 5-acetyl-4-methyl-2-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19415489

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 23989450) is 4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)sc(C(=O)OC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is AYLWLXYOOXOSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO6S/c1-5-29-21(26)17-12(3)18(22(27)28-4)31-20(17)24-19(25)16-10-9-15(30-16)13-7-6-8-14(23)11(13)2/h6-10H,5H2,1-4H3,(H,24,25).
What are the key properties of 4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 461.92 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 23989450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).