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

C15H12INO4S — CID 43827435

IUPACmethyl 4-benzoyl-5-[(2-iodoacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2)c(NC(=O)CI)s1
InChIInChI=1S/C15H12INO4S/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)
InChIKeyNEGSEXPPTDAFHT-UHFFFAOYSA-N
MW429.24 g/mol
LogP3.14
Rot. Bonds5

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

methyl 4-benzoyl-5-[(2-iodoacetyl)amino]thiophene-2-carboxylate (PubChem CID 43827435) has the molecular formula C15H12INO4S and a molecular weight of 429.24 g/mol. Its IUPAC name is methyl 4-benzoyl-5-[(2-iodoacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzoyl-5-[(2-iodoacetyl)amino]thiophene-2-carboxylate
PubChem CID43827435
Molecular FormulaC15H12INO4S
Molecular Weight429.24 g/mol
Exact Mass428.95
IUPAC Namemethyl 4-benzoyl-5-[(2-iodoacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2)c(NC(=O)CI)s1
InChIInChI=1S/C15H12INO4S/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)
InChIKeyNEGSEXPPTDAFHT-UHFFFAOYSA-N
XLogP3.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.24
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-benzoyl-5-[(2-iodoacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-benzoyl-5-[(2-iodoacetyl)amino]thiophene-2-carboxylate (CID 43827435) is methyl 4-benzoyl-5-[(2-iodoacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-benzoyl-5-[(2-iodoacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-benzoyl-5-[(2-iodoacetyl)amino]thiophene-2-carboxylate is COC(=O)c1cc(C(=O)c2ccccc2)c(NC(=O)CI)s1.
What is the InChIKey of methyl 4-benzoyl-5-[(2-iodoacetyl)amino]thiophene-2-carboxylate?
The InChIKey is NEGSEXPPTDAFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INO4S/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-iodoacetyl)amino]thiophene-2-carboxylate?
methyl 4-benzoyl-5-[(2-iodoacetyl)amino]thiophene-2-carboxylate has a molecular weight of 429.24 g/mol, XLogP of 3.14, 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-iodoacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 43827435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).