ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate

C24H23N3O3S — CID 18790566

IUPACethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
SMILESC=COC(=O)N1CCN(c2ccc(C(=O)CSc3ccnc4ccccc34)cc2)CC1
InChIInChI=1S/C24H23N3O3S/c1-2-30-24(29)27-15-13-26(14-16-27)19-9-7-18(8-10-19)22(28)17-31-23-11-12-25-21-6-4-3-5-20(21)23/h2-12H,1,13-17H2
InChIKeyQRPTVHGGPQGVTI-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.61
Rot. Bonds6

About ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate

ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate (PubChem CID 18790566) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
PubChem CID18790566
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Nameethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
SMILESC=COC(=O)N1CCN(c2ccc(C(=O)CSc3ccnc4ccccc34)cc2)CC1
InChIInChI=1S/C24H23N3O3S/c1-2-30-24(29)27-15-13-26(14-16-27)19-9-7-18(8-10-19)22(28)17-31-23-11-12-25-21-6-4-3-5-20(21)23/h2-12H,1,13-17H2
InChIKeyQRPTVHGGPQGVTI-UHFFFAOYSA-N
XLogP4.61
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate (CID 18790566) is ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate is C=COC(=O)N1CCN(c2ccc(C(=O)CSc3ccnc4ccccc34)cc2)CC1.
What is the InChIKey of ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate?
The InChIKey is QRPTVHGGPQGVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-2-30-24(29)27-15-13-26(14-16-27)19-9-7-18(8-10-19)22(28)17-31-23-11-12-25-21-6-4-3-5-20(21)23/h2-12H,1,13-17H2.
What are the key properties of ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate?
ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 18790566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).