methyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate

C18H15Cl2NO4S — CID 91873057

IUPACmethyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(CNOCc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C18H15Cl2NO4S/c1-23-18(22)17-14(6-7-26-17)16-5-4-13(25-16)9-21-24-10-11-2-3-12(19)8-15(11)20/h2-8,21H,9-10H2,1H3
InChIKeyFBSWGGBVOJEIPT-UHFFFAOYSA-N
MW412.29 g/mol
LogP5.32
Rot. Bonds7

About methyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate

methyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate (PubChem CID 91873057) has the molecular formula C18H15Cl2NO4S and a molecular weight of 412.29 g/mol. Its IUPAC name is methyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate
PubChem CID91873057
Molecular FormulaC18H15Cl2NO4S
Molecular Weight412.29 g/mol
Exact Mass411.01
IUPAC Namemethyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(CNOCc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C18H15Cl2NO4S/c1-23-18(22)17-14(6-7-26-17)16-5-4-13(25-16)9-21-24-10-11-2-3-12(19)8-15(11)20/h2-8,21H,9-10H2,1H3
InChIKeyFBSWGGBVOJEIPT-UHFFFAOYSA-N
XLogP5.32
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[5-[(2,4-dichlorophenyl)methoxyiminomethyl]furan-2-yl]thiophene-2-carboxylate
CID 2764730
methyl 3-[5-[N-[(2,4-dichlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]furan-2-yl]thiophene-2-carboxylate
CID 2739701
methyl 3-(5-acetylfuran-2-yl)thiophene-2-carboxylate
CID 2739697
methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate
CID 134634500
methyl 3-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate
CID 1009164
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209848
3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058730
methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate
CID 16575035
methyl 3-[[5-(furan-2-yl)furan-2-yl]methylsulfamoyl]thiophene-2-carboxylate
CID 119101887
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)methanamine
CID 17208246
methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
methyl 6-chloro-2-(2,4-dichlorophenyl)thieno[3,2-b]furan-5-carboxylate
CID 132590869

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate (CID 91873057) is methyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-c1ccc(CNOCc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of methyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate?
The InChIKey is FBSWGGBVOJEIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO4S/c1-23-18(22)17-14(6-7-26-17)16-5-4-13(25-16)9-21-24-10-11-2-3-12(19)8-15(11)20/h2-8,21H,9-10H2,1H3.
What are the key properties of methyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate?
methyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate has a molecular weight of 412.29 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[(2,4-dichlorophenyl)methoxyamino]methyl]furan-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 91873057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).