methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate

C15H12ClNO4S — CID 16640241

IUPACmethyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2)c(NC(=O)CCl)s1
InChIInChI=1S/C15H12ClNO4S/c1-21-15(20)11-7-10(14(22-11)17-12(18)8-16)13(19)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,17,18)
InChIKeyBTHFDROHUFHJFE-UHFFFAOYSA-N
MW337.78 g/mol
LogP2.94
Rot. Bonds5

About methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate

methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate (PubChem CID 16640241) has the molecular formula C15H12ClNO4S and a molecular weight of 337.78 g/mol. Its IUPAC name is methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate
PubChem CID16640241
Molecular FormulaC15H12ClNO4S
Molecular Weight337.78 g/mol
Exact Mass337.02
IUPAC Namemethyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2)c(NC(=O)CCl)s1
InChIInChI=1S/C15H12ClNO4S/c1-21-15(20)11-7-10(14(22-11)17-12(18)8-16)13(19)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,17,18)
InChIKeyBTHFDROHUFHJFE-UHFFFAOYSA-N
XLogP2.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate (CID 16640241) is methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate is COC(=O)c1cc(C(=O)c2ccccc2)c(NC(=O)CCl)s1.
What is the InChIKey of methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate?
The InChIKey is BTHFDROHUFHJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4S/c1-21-15(20)11-7-10(14(22-11)17-12(18)8-16)13(19)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate?
methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate has a molecular weight of 337.78 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 16640241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).