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

C9H10ClNO3S — CID 611474

IUPACmethyl 4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)CCl)cs1
InChIInChI=1S/C9H10ClNO3S/c1-14-9(13)7-2-6(5-15-7)4-11-8(12)3-10/h2,5H,3-4H2,1H3,(H,11,12)
InChIKeyIXCJUMIKWIRPDJ-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.39
Rot. Bonds4

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

methyl 4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate (PubChem CID 611474) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is methyl 4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate
PubChem CID611474
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Namemethyl 4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)CCl)cs1
InChIInChI=1S/C9H10ClNO3S/c1-14-9(13)7-2-6(5-15-7)4-11-8(12)3-10/h2,5H,3-4H2,1H3,(H,11,12)
InChIKeyIXCJUMIKWIRPDJ-UHFFFAOYSA-N
XLogP1.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate (CID 611474) is methyl 4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate is COC(=O)c1cc(CNC(=O)CCl)cs1.
What is the InChIKey of methyl 4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate?
The InChIKey is IXCJUMIKWIRPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c1-14-9(13)7-2-6(5-15-7)4-11-8(12)3-10/h2,5H,3-4H2,1H3,(H,11,12).
What are the key properties of methyl 4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate?
methyl 4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate has a molecular weight of 247.70 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-chloroacetyl)amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 611474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).