methyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate

C10H12ClNO3S — CID 2068114

IUPACmethyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCl)sc(C)c1C
InChIInChI=1S/C10H12ClNO3S/c1-5-6(2)16-9(12-7(13)4-11)8(5)10(14)15-3/h4H2,1-3H3,(H,12,13)
InChIKeyNOTNYHFFCYKXLU-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2068114) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is methyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2068114
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Namemethyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCl)sc(C)c1C
InChIInChI=1S/C10H12ClNO3S/c1-5-6(2)16-9(12-7(13)4-11)8(5)10(14)15-3/h4H2,1-3H3,(H,12,13)
InChIKeyNOTNYHFFCYKXLU-UHFFFAOYSA-N
XLogP2.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.33
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 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 2068114) is methyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCl)sc(C)c1C.
What is the InChIKey of methyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is NOTNYHFFCYKXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-5-6(2)16-9(12-7(13)4-11)8(5)10(14)15-3/h4H2,1-3H3,(H,12,13).
What are the key properties of methyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 261.73 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2068114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).