methyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate

C14H11ClN2O6S — CID 3851994

IUPACmethyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H11ClN2O6S/c1-22-14(19)13-10(4-5-24-13)16-12(18)7-23-11-3-2-8(17(20)21)6-9(11)15/h2-6H,7H2,1H3,(H,16,18)
InChIKeyZLQFAQNBUYVAQC-UHFFFAOYSA-N
MW370.77 g/mol
LogP3.11
Rot. Bonds6

About methyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate (PubChem CID 3851994) has the molecular formula C14H11ClN2O6S and a molecular weight of 370.77 g/mol. Its IUPAC name is methyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate
PubChem CID3851994
Molecular FormulaC14H11ClN2O6S
Molecular Weight370.77 g/mol
Exact Mass370.00
IUPAC Namemethyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H11ClN2O6S/c1-22-14(19)13-10(4-5-24-13)16-12(18)7-23-11-3-2-8(17(20)21)6-9(11)15/h2-6H,7H2,1H3,(H,16,18)
InChIKeyZLQFAQNBUYVAQC-UHFFFAOYSA-N
XLogP3.11
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-Chloro-4-fluorophenoxy)-1-oxoethyl]amino]-2-thiophenecarboxylic acid methyl ester
CID 2223181
Methyl 3-{[(2,4-dichlorophenoxy)acetyl]amino}-2-thiophenecarboxylate
CID 1211555
2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide
CID 3914234
N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide
CID 44535683
Methyl 3-{[(2-chlorophenoxy)acetyl]amino}thiophene-2-carboxylate
CID 831664
Methyl 3-{[(4-chlorophenoxy)acetyl]amino}-2-thiophenecarboxylate
CID 874347
[2-(3-Chloro-4-methoxyanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662405
[2-(3-Chloro-4-methoxyanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7799214
N-(3-Chloro-4-methoxyphenyl)-2-[(2-nitrothiophen-3-YL)sulfanyl]acetamide
CID 46261020
Methyl 3-({2-[(2-{[2-(2-chloro-4-fluorophenoxy)acetyl]amino}phenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate
CID 3768932
[2-[3-Chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] thiophene-2-carboxylate
CID 16524152
[2-[3-Chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 16540796

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate (CID 3851994) is methyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is ZLQFAQNBUYVAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O6S/c1-22-14(19)13-10(4-5-24-13)16-12(18)7-23-11-3-2-8(17(20)21)6-9(11)15/h2-6H,7H2,1H3,(H,16,18).
What are the key properties of methyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 370.77 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3851994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).