methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate

C18H13Cl2NO5S — CID 1009164

IUPACmethyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C18H13Cl2NO5S/c1-24-18(23)16-13(6-7-27-16)21-17(22)14-5-3-11(26-14)9-25-15-8-10(19)2-4-12(15)20/h2-8H,9H2,1H3,(H,21,22)
InChIKeyMXKKDIMVNZNJOD-UHFFFAOYSA-N
MW426.28 g/mol
LogP5.27
Rot. Bonds6

About methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 1009164) has the molecular formula C18H13Cl2NO5S and a molecular weight of 426.28 g/mol. Its IUPAC name is methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate
PubChem CID1009164
Molecular FormulaC18H13Cl2NO5S
Molecular Weight426.28 g/mol
Exact Mass424.99
IUPAC Namemethyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C18H13Cl2NO5S/c1-24-18(23)16-13(6-7-27-16)21-17(22)14-5-3-11(26-14)9-25-15-8-10(19)2-4-12(15)20/h2-8H,9H2,1H3,(H,21,22)
InChIKeyMXKKDIMVNZNJOD-UHFFFAOYSA-N
XLogP5.27
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.28
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylate
CID 950139
5-[(2,5-dichlorophenoxy)methyl]-N-(2,3-dichlorophenyl)furan-2-carboxamide
CID 1269599
5-[(2,5-dichlorophenoxy)methyl]-N-[4-(dimethylamino)phenyl]furan-2-carboxamide
CID 1269649
N-(2,4-dichlorophenyl)-5-[(2-methoxyphenoxy)methyl]furan-2-carboxamide
CID 51781977
5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylic acid
CID 725870
N-[2-(4-chlorophenyl)ethyl]-5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxamide
CID 3416642
(4-chlorophenyl)-[4-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]phenyl]sulfonylazanide
CID 4748157
5-[(2-chloro-5-nitrophenoxy)methyl]-N-(2-fluoro-5-methylphenyl)furan-2-carboxamide
CID 19459513
methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19459652
methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate
CID 19448963
5-[(4-chloro-2-methylphenoxy)methyl]-N-(2-methoxy-5-methylphenyl)furan-2-carboxamide
CID 19457438
methyl 3-[(5-chloro-2-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 28881765

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate (CID 1009164) is methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1.
What is the InChIKey of methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is MXKKDIMVNZNJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO5S/c1-24-18(23)16-13(6-7-27-16)21-17(22)14-5-3-11(26-14)9-25-15-8-10(19)2-4-12(15)20/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 426.28 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 1009164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).