ethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C15H15ClN2O3S — CID 698637

IUPACethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C15H15ClN2O3S/c1-3-21-15(20)11-8(2)12(22-13(11)17)14(19)18-10-6-4-5-9(16)7-10/h4-7H,3,17H2,1-2H3,(H,18,19)
InChIKeyYAWYTNAYRVLXOT-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.72
Rot. Bonds4

About ethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

ethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 698637) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is ethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID698637
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Nameethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C15H15ClN2O3S/c1-3-21-15(20)11-8(2)12(22-13(11)17)14(19)18-10-6-4-5-9(16)7-10/h4-7H,3,17H2,1-2H3,(H,18,19)
InChIKeyYAWYTNAYRVLXOT-UHFFFAOYSA-N
XLogP3.72
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 698637) is ethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)Nc2cccc(Cl)c2)c1C.
What is the InChIKey of ethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is YAWYTNAYRVLXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-3-21-15(20)11-8(2)12(22-13(11)17)14(19)18-10-6-4-5-9(16)7-10/h4-7H,3,17H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
ethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 338.82 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 698637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).