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

C23H22ClNO6S — CID 1016770

IUPACdiethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)c(C(=O)OCC)c1C
InChIInChI=1S/C23H22ClNO6S/c1-5-29-22(27)18-13(4)19(23(28)30-6-2)32-21(18)25-20(26)17-11-10-16(31-17)14-8-7-9-15(24)12(14)3/h7-11H,5-6H2,1-4H3,(H,25,26)
InChIKeyOMXNKNLOWLZATF-UHFFFAOYSA-N
MW475.95 g/mol
LogP5.88
Rot. Bonds7

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

diethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1016770) has the molecular formula C23H22ClNO6S and a molecular weight of 475.95 g/mol. Its IUPAC name is diethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1016770
Molecular FormulaC23H22ClNO6S
Molecular Weight475.95 g/mol
Exact Mass475.09
IUPAC Namediethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)c(C(=O)OCC)c1C
InChIInChI=1S/C23H22ClNO6S/c1-5-29-22(27)18-13(4)19(23(28)30-6-2)32-21(18)25-20(26)17-11-10-16(31-17)14-8-7-9-15(24)12(14)3/h7-11H,5-6H2,1-4H3,(H,25,26)
InChIKeyOMXNKNLOWLZATF-UHFFFAOYSA-N
XLogP5.88
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.95
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23989450
4-O-ethyl 2-O-methyl 5-[(5-bromofuran-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1280314
2-O-ethyl 4-O-propyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19459262
diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 2294796
ethyl 5-carbamoyl-2-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19459267
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19465609
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
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22427447

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 1016770) is diethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is OMXNKNLOWLZATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO6S/c1-5-29-22(27)18-13(4)19(23(28)30-6-2)32-21(18)25-20(26)17-11-10-16(31-17)14-8-7-9-15(24)12(14)3/h7-11H,5-6H2,1-4H3,(H,25,26).
What are the key properties of diethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 475.95 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1016770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).