ethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate

C25H28N2O2S — CID 67810257

IUPACethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc2c(N3CCNCC3CCc3ccccc3)cccc2s1
InChIInChI=1S/C25H28N2O2S/c1-2-29-25(28)14-13-21-17-22-23(9-6-10-24(22)30-21)27-16-15-26-18-20(27)12-11-19-7-4-3-5-8-19/h3-10,13-14,17,20,26H,2,11-12,15-16,18H2,1H3
InChIKeyASTOUESIZVKESD-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.89
Rot. Bonds7

About ethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate

ethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate (PubChem CID 67810257) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is ethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate
PubChem CID67810257
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Nameethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc2c(N3CCNCC3CCc3ccccc3)cccc2s1
InChIInChI=1S/C25H28N2O2S/c1-2-29-25(28)14-13-21-17-22-23(9-6-10-24(22)30-21)27-16-15-26-18-20(27)12-11-19-7-4-3-5-8-19/h3-10,13-14,17,20,26H,2,11-12,15-16,18H2,1H3
InChIKeyASTOUESIZVKESD-UHFFFAOYSA-N
XLogP4.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-benzylpiperazine-1-carboxylate
CID 70103496
ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate
CID 23650873
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate
CID 135014800
ethyl 2-[4-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate
CID 118249961
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
methyl 2-(2-butylpiperazin-1-yl)benzoate
CID 75088525
(E)-3-[4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-en-1-ol
CID 19919637
ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
CID 67918737
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate
CID 169480490
ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate
CID 22464991
3-(2-butylpiperazin-1-yl)benzoic acid
CID 75088491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate (CID 67810257) is ethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate is CCOC(=O)C=Cc1cc2c(N3CCNCC3CCc3ccccc3)cccc2s1.
What is the InChIKey of ethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate?
The InChIKey is ASTOUESIZVKESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-2-29-25(28)14-13-21-17-22-23(9-6-10-24(22)30-21)27-16-15-26-18-20(27)12-11-19-7-4-3-5-8-19/h3-10,13-14,17,20,26H,2,11-12,15-16,18H2,1H3.
What are the key properties of ethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate?
ethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate has a molecular weight of 420.58 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 67810257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).