[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C18H23NO3S — CID 6213461

IUPAC[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H23NO3S/c1-23-16-9-6-15(7-10-16)8-11-18(21)22-14-17(20)19-12-4-2-3-5-13-19/h6-11H,2-5,12-14H2,1H3/b11-8+
InChIKeyHECQCYONZVOTDQ-DHZHZOJOSA-N
MW333.45 g/mol
LogP3.37
Rot. Bonds5

About [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 6213461) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID6213461
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H23NO3S/c1-23-16-9-6-15(7-10-16)8-11-18(21)22-14-17(20)19-12-4-2-3-5-13-19/h6-11H,2-5,12-14H2,1H3/b11-8+
InChIKeyHECQCYONZVOTDQ-DHZHZOJOSA-N
XLogP3.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 6213461) is [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is HECQCYONZVOTDQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-23-16-9-6-15(7-10-16)8-11-18(21)22-14-17(20)19-12-4-2-3-5-13-19/h6-11H,2-5,12-14H2,1H3/b11-8+.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 333.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 6213461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).