methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate

C14H12ClNO4S — CID 831664

IUPACmethyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COc1ccccc1Cl
InChIInChI=1S/C14H12ClNO4S/c1-19-14(18)13-10(6-7-21-13)16-12(17)8-20-11-5-3-2-4-9(11)15/h2-7H,8H2,1H3,(H,16,17)
InChIKeyDVQAJNQULODTDV-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.21
Rot. Bonds5

About methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate (PubChem CID 831664) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate
PubChem CID831664
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Namemethyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COc1ccccc1Cl
InChIInChI=1S/C14H12ClNO4S/c1-19-14(18)13-10(6-7-21-13)16-12(17)8-20-11-5-3-2-4-9(11)15/h2-7H,8H2,1H3,(H,16,17)
InChIKeyDVQAJNQULODTDV-UHFFFAOYSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate (CID 831664) is methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)COc1ccccc1Cl.
What is the InChIKey of methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is DVQAJNQULODTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-19-14(18)13-10(6-7-21-13)16-12(17)8-20-11-5-3-2-4-9(11)15/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 325.77 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 831664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).