methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate

C25H22O4S — CID 71472937

IUPACmethyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CSc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C25H22O4S/c1-28-16-23(25(27)29-2)22-14-7-6-11-20(22)17-30-21-13-8-12-19(15-21)24(26)18-9-4-3-5-10-18/h3-16H,17H2,1-2H3/b23-16+
InChIKeyBXHMWZQYSBJRFJ-XQNSMLJCSA-N
MW418.51 g/mol
LogP5.37
Rot. Bonds8

About methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 71472937) has the molecular formula C25H22O4S and a molecular weight of 418.51 g/mol. Its IUPAC name is methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID71472937
Molecular FormulaC25H22O4S
Molecular Weight418.51 g/mol
Exact Mass418.12
IUPAC Namemethyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CSc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C25H22O4S/c1-28-16-23(25(27)29-2)22-14-7-6-11-20(22)17-30-21-13-8-12-19(15-21)24(26)18-9-4-3-5-10-18/h3-16H,17H2,1-2H3/b23-16+
InChIKeyBXHMWZQYSBJRFJ-XQNSMLJCSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
CID 54264337
methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate
CID 57003306
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoate
CID 54144947
[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide
CID 10886108
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
methyl 3-methoxy-2-[2-[(3-methoxyphenyl)methylsulfanyl]phenyl]prop-2-enoate
CID 54433299
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate (CID 71472937) is methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1CSc1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is BXHMWZQYSBJRFJ-XQNSMLJCSA-N. The full InChI is InChI=1S/C25H22O4S/c1-28-16-23(25(27)29-2)22-14-7-6-11-20(22)17-30-21-13-8-12-19(15-21)24(26)18-9-4-3-5-10-18/h3-16H,17H2,1-2H3/b23-16+.
What are the key properties of methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 418.51 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71472937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).