benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate

C20H22O4S — CID 20782587

IUPACbenzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate
SMILESCC(/C=C/C(=O)OCc1ccccc1)OC(=O)/C=C/C1=CCCSC1
InChIInChI=1S/C20H22O4S/c1-16(24-20(22)12-10-18-8-5-13-25-15-18)9-11-19(21)23-14-17-6-3-2-4-7-17/h2-4,6-12,16H,5,13-15H2,1H3/b11-9+,12-10+
InChIKeyVDTXLRACZJOWGC-WGDLNXRISA-N
MW358.46 g/mol
LogP3.84
Rot. Bonds7

About benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate

benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate (PubChem CID 20782587) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate
PubChem CID20782587
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Namebenzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate
SMILESCC(/C=C/C(=O)OCc1ccccc1)OC(=O)/C=C/C1=CCCSC1
InChIInChI=1S/C20H22O4S/c1-16(24-20(22)12-10-18-8-5-13-25-15-18)9-11-19(21)23-14-17-6-3-2-4-7-17/h2-4,6-12,16H,5,13-15H2,1H3/b11-9+,12-10+
InChIKeyVDTXLRACZJOWGC-WGDLNXRISA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate?
The IUPAC name of benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate (CID 20782587) is benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate.
What is the SMILES notation for benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate?
The canonical SMILES for benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate is CC(/C=C/C(=O)OCc1ccccc1)OC(=O)/C=C/C1=CCCSC1.
What is the InChIKey of benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate?
The InChIKey is VDTXLRACZJOWGC-WGDLNXRISA-N. The full InChI is InChI=1S/C20H22O4S/c1-16(24-20(22)12-10-18-8-5-13-25-15-18)9-11-19(21)23-14-17-6-3-2-4-7-17/h2-4,6-12,16H,5,13-15H2,1H3/b11-9+,12-10+.
What are the key properties of benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate?
benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate has a molecular weight of 358.46 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate is sourced from PubChem (CID 20782587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).