methyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate

C8H8ClNO3S — CID 736568

IUPACmethyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCl
InChIInChI=1S/C8H8ClNO3S/c1-13-8(12)7-5(2-3-14-7)10-6(11)4-9/h2-3H,4H2,1H3,(H,10,11)
InChIKeyUQIQUQQCIXVKLY-UHFFFAOYSA-N
MW233.68 g/mol
LogP1.71
Rot. Bonds3

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

methyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate (PubChem CID 736568) has the molecular formula C8H8ClNO3S and a molecular weight of 233.68 g/mol. Its IUPAC name is methyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate
PubChem CID736568
Molecular FormulaC8H8ClNO3S
Molecular Weight233.68 g/mol
Exact Mass232.99
IUPAC Namemethyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCl
InChIInChI=1S/C8H8ClNO3S/c1-13-8(12)7-5(2-3-14-7)10-6(11)4-9/h2-3H,4H2,1H3,(H,10,11)
InChIKeyUQIQUQQCIXVKLY-UHFFFAOYSA-N
XLogP1.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.68
LogP ≤ 51.71
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 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate (CID 736568) is methyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CCl.
What is the InChIKey of methyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate?
The InChIKey is UQIQUQQCIXVKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3S/c1-13-8(12)7-5(2-3-14-7)10-6(11)4-9/h2-3H,4H2,1H3,(H,10,11).
What are the key properties of methyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate?
methyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate has a molecular weight of 233.68 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 736568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).