ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate

C18H23N3O2S — CID 15892491

IUPACethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(N2CCN(c3ccccc3)CC2)c1C
InChIInChI=1S/C18H23N3O2S/c1-3-23-18(22)15-13(2)17(24-16(15)19)21-11-9-20(10-12-21)14-7-5-4-6-8-14/h4-8H,3,9-12,19H2,1-2H3
InChIKeyLCYNVMGQFPYPTH-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.14
Rot. Bonds4

About ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate

ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate (PubChem CID 15892491) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate
PubChem CID15892491
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Nameethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(N2CCN(c3ccccc3)CC2)c1C
InChIInChI=1S/C18H23N3O2S/c1-3-23-18(22)15-13(2)17(24-16(15)19)21-11-9-20(10-12-21)14-7-5-4-6-8-14/h4-8H,3,9-12,19H2,1-2H3
InChIKeyLCYNVMGQFPYPTH-UHFFFAOYSA-N
XLogP3.14
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate (CID 15892491) is ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(N2CCN(c3ccccc3)CC2)c1C.
What is the InChIKey of ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate?
The InChIKey is LCYNVMGQFPYPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-3-23-18(22)15-13(2)17(24-16(15)19)21-11-9-20(10-12-21)14-7-5-4-6-8-14/h4-8H,3,9-12,19H2,1-2H3.
What are the key properties of ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate?
ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate has a molecular weight of 345.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 15892491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).