dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H20ClNO7S — CID 19459255

IUPACdimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc(COc3c(C)cccc3Cl)o2)c(C(=O)OC)c1C
InChIInChI=1S/C22H20ClNO7S/c1-11-6-5-7-14(23)17(11)30-10-13-8-9-15(31-13)19(25)24-20-16(21(26)28-3)12(2)18(32-20)22(27)29-4/h5-9H,10H2,1-4H3,(H,24,25)
InChIKeyAGIDJQHTSFAGCR-UHFFFAOYSA-N
MW477.92 g/mol
LogP5.02
Rot. Bonds7

About dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19459255) has the molecular formula C22H20ClNO7S and a molecular weight of 477.92 g/mol. Its IUPAC name is dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19459255
Molecular FormulaC22H20ClNO7S
Molecular Weight477.92 g/mol
Exact Mass477.06
IUPAC Namedimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc(COc3c(C)cccc3Cl)o2)c(C(=O)OC)c1C
InChIInChI=1S/C22H20ClNO7S/c1-11-6-5-7-14(23)17(11)30-10-13-8-9-15(31-13)19(25)24-20-16(21(26)28-3)12(2)18(32-20)22(27)29-4/h5-9H,10H2,1-4H3,(H,24,25)
InChIKeyAGIDJQHTSFAGCR-UHFFFAOYSA-N
XLogP5.02
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.92
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
dimethyl 5-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19467511
propan-2-yl 5-carbamoyl-2-[[5-[(2,6-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19446825
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-methyl 3-methyl-5-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19465609
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 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19415497
5-[(2-chloro-6-methylphenoxy)methyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 19459272
4-O-ethyl 2-O-methyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23989450
2-O-methyl 4-O-propyl 5-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19452674
2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19461823

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19459255) is dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)c2ccc(COc3c(C)cccc3Cl)o2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is AGIDJQHTSFAGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO7S/c1-11-6-5-7-14(23)17(11)30-10-13-8-9-15(31-13)19(25)24-20-16(21(26)28-3)12(2)18(32-20)22(27)29-4/h5-9H,10H2,1-4H3,(H,24,25).
What are the key properties of dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 477.92 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19459255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).