methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate

C23H26N2O2S — CID 56968999

IUPACmethyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate
SMILESCCCCn1c(-c2ccccc2)cn([C@@H](Cc2ccccc2)C(=O)OC)c1=S
InChIInChI=1S/C23H26N2O2S/c1-3-4-15-24-21(19-13-9-6-10-14-19)17-25(23(24)28)20(22(26)27-2)16-18-11-7-5-8-12-18/h5-14,17,20H,3-4,15-16H2,1-2H3/t20-/m0/s1
InChIKeyPVRYICQVWUKXGO-FQEVSTJZSA-N
MW394.54 g/mol
LogP5.44
Rot. Bonds8

About methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate

methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate (PubChem CID 56968999) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate
PubChem CID56968999
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Namemethyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate
SMILESCCCCn1c(-c2ccccc2)cn([C@@H](Cc2ccccc2)C(=O)OC)c1=S
InChIInChI=1S/C23H26N2O2S/c1-3-4-15-24-21(19-13-9-6-10-14-19)17-25(23(24)28)20(22(26)27-2)16-18-11-7-5-8-12-18/h5-14,17,20H,3-4,15-16H2,1-2H3/t20-/m0/s1
InChIKeyPVRYICQVWUKXGO-FQEVSTJZSA-N
XLogP5.44
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate
CID 11502817
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CID 135574815
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl 2-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
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CID 102385646
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
CID 102353220
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
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methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940
methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate
CID 3288684

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate (CID 56968999) is methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate is CCCCn1c(-c2ccccc2)cn([C@@H](Cc2ccccc2)C(=O)OC)c1=S.
What is the InChIKey of methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate?
The InChIKey is PVRYICQVWUKXGO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-3-4-15-24-21(19-13-9-6-10-14-19)17-25(23(24)28)20(22(26)27-2)16-18-11-7-5-8-12-18/h5-14,17,20H,3-4,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate?
methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate has a molecular weight of 394.54 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 56968999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).