diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate

C26H29NO7S — CID 19452868

IUPACdiethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCCc1ccc(OCc2ccc(C(=O)Nc3sc(C(=O)OCC)c(C)c3C(=O)OCC)o2)cc1
InChIInChI=1S/C26H29NO7S/c1-5-8-17-9-11-18(12-10-17)33-15-19-13-14-20(34-19)23(28)27-24-21(25(29)31-6-2)16(4)22(35-24)26(30)32-7-3/h9-14H,5-8,15H2,1-4H3,(H,27,28)
InChIKeyHUNBWIMCKCRINE-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.79
Rot. Bonds11

About diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19452868) has the molecular formula C26H29NO7S and a molecular weight of 499.59 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID19452868
Molecular FormulaC26H29NO7S
Molecular Weight499.59 g/mol
Exact Mass499.17
IUPAC Namediethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCCc1ccc(OCc2ccc(C(=O)Nc3sc(C(=O)OCC)c(C)c3C(=O)OCC)o2)cc1
InChIInChI=1S/C26H29NO7S/c1-5-8-17-9-11-18(12-10-17)33-15-19-13-14-20(34-19)23(28)27-24-21(25(29)31-6-2)16(4)22(35-24)26(30)32-7-3/h9-14H,5-8,15H2,1-4H3,(H,27,28)
InChIKeyHUNBWIMCKCRINE-UHFFFAOYSA-N
XLogP5.79
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-acetyl-2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19455219
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
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
ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19465611
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
ethyl 5-acetyl-4-methyl-2-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19415489
ethyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19417005
2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19412857
2-O-ethyl 4-O-propyl 5-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19452922

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 19452868) is diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate is CCCc1ccc(OCc2ccc(C(=O)Nc3sc(C(=O)OCC)c(C)c3C(=O)OCC)o2)cc1.
What is the InChIKey of diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is HUNBWIMCKCRINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7S/c1-5-8-17-9-11-18(12-10-17)33-15-19-13-14-20(34-19)23(28)27-24-21(25(29)31-6-2)16(4)22(35-24)26(30)32-7-3/h9-14H,5-8,15H2,1-4H3,(H,27,28).
What are the key properties of diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 499.59 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19452868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).