ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate

C10H11ClO3S — CID 146010362

IUPACethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)C(C)Cl)s1
InChIInChI=1S/C10H11ClO3S/c1-3-14-10(13)8-5-4-7(15-8)9(12)6(2)11/h4-6H,3H2,1-2H3
InChIKeyBYBOZHQAQJKSKV-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.73
Rot. Bonds4

About ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate

ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate (PubChem CID 146010362) has the molecular formula C10H11ClO3S and a molecular weight of 246.71 g/mol. Its IUPAC name is ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
PubChem CID146010362
Molecular FormulaC10H11ClO3S
Molecular Weight246.71 g/mol
Exact Mass246.01
IUPAC Nameethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)C(C)Cl)s1
InChIInChI=1S/C10H11ClO3S/c1-3-14-10(13)8-5-4-7(15-8)9(12)6(2)11/h4-6H,3H2,1-2H3
InChIKeyBYBOZHQAQJKSKV-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.73
H-Bond Donors ≤ 50
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 ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate (CID 146010362) is ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate is CCOC(=O)c1ccc(C(=O)C(C)Cl)s1.
What is the InChIKey of ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate?
The InChIKey is BYBOZHQAQJKSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3S/c1-3-14-10(13)8-5-4-7(15-8)9(12)6(2)11/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate?
ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate has a molecular weight of 246.71 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate is sourced from PubChem (CID 146010362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).