ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C22H22ClNO5S — CID 19417005

IUPACethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)o2)sc(C)c1C
InChIInChI=1S/C22H22ClNO5S/c1-5-27-22(26)19-13(3)14(4)30-21(19)24-20(25)18-9-7-16(29-18)11-28-15-6-8-17(23)12(2)10-15/h6-10H,5,11H2,1-4H3,(H,24,25)
InChIKeyQHARVTBGUHEFSD-UHFFFAOYSA-N
MW447.94 g/mol
LogP5.93
Rot. Bonds7

About ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19417005) has the molecular formula C22H22ClNO5S and a molecular weight of 447.94 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19417005
Molecular FormulaC22H22ClNO5S
Molecular Weight447.94 g/mol
Exact Mass447.09
IUPAC Nameethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)o2)sc(C)c1C
InChIInChI=1S/C22H22ClNO5S/c1-5-27-22(26)19-13(3)14(4)30-21(19)24-20(25)18-9-7-16(29-18)11-28-15-6-8-17(23)12(2)10-15/h6-10H,5,11H2,1-4H3,(H,24,25)
InChIKeyQHARVTBGUHEFSD-UHFFFAOYSA-N
XLogP5.93
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19463739
ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19465611
ethyl 5-acetyl-4-methyl-2-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19415489
diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19452868
ethyl 5-acetyl-2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19455219
ethyl 4,5-dimethyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 896051
ethyl 5-carbamoyl-2-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19449002
2-O-ethyl 4-O-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19465609
5-[(4-chloro-3-methylphenoxy)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 4605258
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
ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19461264
ethyl 5-carbamoyl-2-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19459267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 19417005) is ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)o2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QHARVTBGUHEFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5S/c1-5-27-22(26)19-13(3)14(4)30-21(19)24-20(25)18-9-7-16(29-18)11-28-15-6-8-17(23)12(2)10-15/h6-10H,5,11H2,1-4H3,(H,24,25).
What are the key properties of ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 447.94 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19417005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).