1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one

C30H38N2O9S2 — CID 18643888

IUPAC1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
SMILESCCCOc1c(OCCSc2ncc[nH]2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIInChI=1S/C30H38N2O9S2/c1-6-11-40-29-26(39-12-13-42-30-31-9-10-32-30)16-21(17-27(29)43(34,35)18-19(2)33)23-8-7-22(41-23)20-14-24(36-3)28(38-5)25(15-20)37-4/h9-10,14-17,22-23H,6-8,11-13,18H2,1-5H3,(H,31,32)/t22-,23-/m0/s1
InChIKeyZJYVOKHUAOKVJZ-GOTSBHOMSA-N
MW634.77 g/mol
LogP5.35
Rot. Bonds16

About 1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one

1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one (PubChem CID 18643888) has the molecular formula C30H38N2O9S2 and a molecular weight of 634.77 g/mol. Its IUPAC name is 1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one.

Molecular Properties

Compound Name1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
PubChem CID18643888
Molecular FormulaC30H38N2O9S2
Molecular Weight634.77 g/mol
Exact Mass634.20
IUPAC Name1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
SMILESCCCOc1c(OCCSc2ncc[nH]2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIInChI=1S/C30H38N2O9S2/c1-6-11-40-29-26(39-12-13-42-30-31-9-10-32-30)16-21(17-27(29)43(34,35)18-19(2)33)23-8-7-22(41-23)20-14-24(36-3)28(38-5)25(15-20)37-4/h9-10,14-17,22-23H,6-8,11-13,18H2,1-5H3,(H,31,32)/t22-,23-/m0/s1
InChIKeyZJYVOKHUAOKVJZ-GOTSBHOMSA-N
XLogP5.35
TPSA135.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
The IUPAC name of 1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one (CID 18643888) is 1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one.
What is the SMILES notation for 1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
The canonical SMILES for 1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one is CCCOc1c(OCCSc2ncc[nH]2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O.
What is the InChIKey of 1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
The InChIKey is ZJYVOKHUAOKVJZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H38N2O9S2/c1-6-11-40-29-26(39-12-13-42-30-31-9-10-32-30)16-21(17-27(29)43(34,35)18-19(2)33)23-8-7-22(41-23)20-14-24(36-3)28(38-5)25(15-20)37-4/h9-10,14-17,22-23H,6-8,11-13,18H2,1-5H3,(H,31,32)/t22-,23-/m0/s1.
What are the key properties of 1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one has a molecular weight of 634.77 g/mol, XLogP of 5.35, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1H-imidazol-2-ylsulfanyl)ethoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one is sourced from PubChem (CID 18643888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).