ethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate

C11H15ClN2O3S — CID 66631115

IUPACethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)NCCCl)cc1C
InChIInChI=1S/C11H15ClN2O3S/c1-3-17-10(15)9-7(2)6-8(18-9)14-11(16)13-5-4-12/h6H,3-5H2,1-2H3,(H2,13,14,16)
InChIKeyZZJWONSHEFXBHU-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.59
Rot. Bonds5

About ethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate

ethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 66631115) has the molecular formula C11H15ClN2O3S and a molecular weight of 290.77 g/mol. Its IUPAC name is ethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate
PubChem CID66631115
Molecular FormulaC11H15ClN2O3S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC Nameethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)NCCCl)cc1C
InChIInChI=1S/C11H15ClN2O3S/c1-3-17-10(15)9-7(2)6-8(18-9)14-11(16)13-5-4-12/h6H,3-5H2,1-2H3,(H2,13,14,16)
InChIKeyZZJWONSHEFXBHU-UHFFFAOYSA-N
XLogP2.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.59
H-Bond Donors ≤ 52
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-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate (CID 66631115) is ethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)NCCCl)cc1C.
What is the InChIKey of ethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is ZZJWONSHEFXBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3S/c1-3-17-10(15)9-7(2)6-8(18-9)14-11(16)13-5-4-12/h6H,3-5H2,1-2H3,(H2,13,14,16).
What are the key properties of ethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate?
ethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 290.77 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chloroethylcarbamoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 66631115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).