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

C9H10ClNO3S — CID 166431687

IUPACmethyl 4-[(2-chloroacetyl)amino]-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)CCl)c(C)s1
InChIInChI=1S/C9H10ClNO3S/c1-5-6(11-8(12)4-10)3-7(15-5)9(13)14-2/h3H,4H2,1-2H3,(H,11,12)
InChIKeyVTUFAEZFFRIURP-UHFFFAOYSA-N
MW247.70 g/mol
LogP2.02
Rot. Bonds3

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

methyl 4-[(2-chloroacetyl)amino]-5-methylthiophene-2-carboxylate (PubChem CID 166431687) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is methyl 4-[(2-chloroacetyl)amino]-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chloroacetyl)amino]-5-methylthiophene-2-carboxylate
PubChem CID166431687
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Namemethyl 4-[(2-chloroacetyl)amino]-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)CCl)c(C)s1
InChIInChI=1S/C9H10ClNO3S/c1-5-6(11-8(12)4-10)3-7(15-5)9(13)14-2/h3H,4H2,1-2H3,(H,11,12)
InChIKeyVTUFAEZFFRIURP-UHFFFAOYSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 52.02
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]-5-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-[(2-chloroacetyl)amino]-5-methylthiophene-2-carboxylate (CID 166431687) is methyl 4-[(2-chloroacetyl)amino]-5-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[(2-chloroacetyl)amino]-5-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-[(2-chloroacetyl)amino]-5-methylthiophene-2-carboxylate is COC(=O)c1cc(NC(=O)CCl)c(C)s1.
What is the InChIKey of methyl 4-[(2-chloroacetyl)amino]-5-methylthiophene-2-carboxylate?
The InChIKey is VTUFAEZFFRIURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c1-5-6(11-8(12)4-10)3-7(15-5)9(13)14-2/h3H,4H2,1-2H3,(H,11,12).
What are the key properties of methyl 4-[(2-chloroacetyl)amino]-5-methylthiophene-2-carboxylate?
methyl 4-[(2-chloroacetyl)amino]-5-methylthiophene-2-carboxylate has a molecular weight of 247.70 g/mol, XLogP of 2.02, 3 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]-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 166431687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).