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

C31H40N2O9S2 — CID 18643875

IUPAC1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
SMILESCCCOc1c(OCCCSc2ncc[nH]2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIInChI=1S/C31H40N2O9S2/c1-6-12-41-30-27(40-13-7-14-43-31-32-10-11-33-31)17-22(18-28(30)44(35,36)19-20(2)34)24-9-8-23(42-24)21-15-25(37-3)29(39-5)26(16-21)38-4/h10-11,15-18,23-24H,6-9,12-14,19H2,1-5H3,(H,32,33)/t23-,24-/m0/s1
InChIKeyPOMNDOLYWZGRMR-ZEQRLZLVSA-N
MW648.80 g/mol
LogP5.74
Rot. Bonds17

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

1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one (PubChem CID 18643875) has the molecular formula C31H40N2O9S2 and a molecular weight of 648.80 g/mol. Its IUPAC name is 1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one.

Molecular Properties

Compound Name1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
PubChem CID18643875
Molecular FormulaC31H40N2O9S2
Molecular Weight648.80 g/mol
Exact Mass648.22
IUPAC Name1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
SMILESCCCOc1c(OCCCSc2ncc[nH]2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIInChI=1S/C31H40N2O9S2/c1-6-12-41-30-27(40-13-7-14-43-31-32-10-11-33-31)17-22(18-28(30)44(35,36)19-20(2)34)24-9-8-23(42-24)21-15-25(37-3)29(39-5)26(16-21)38-4/h10-11,15-18,23-24H,6-9,12-14,19H2,1-5H3,(H,32,33)/t23-,24-/m0/s1
InChIKeyPOMNDOLYWZGRMR-ZEQRLZLVSA-N
XLogP5.74
TPSA135.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 55.74
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-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
The IUPAC name of 1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one (CID 18643875) is 1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-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-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
The canonical SMILES for 1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one is CCCOc1c(OCCCSc2ncc[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-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
The InChIKey is POMNDOLYWZGRMR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H40N2O9S2/c1-6-12-41-30-27(40-13-7-14-43-31-32-10-11-33-31)17-22(18-28(30)44(35,36)19-20(2)34)24-9-8-23(42-24)21-15-25(37-3)29(39-5)26(16-21)38-4/h10-11,15-18,23-24H,6-9,12-14,19H2,1-5H3,(H,32,33)/t23-,24-/m0/s1.
What are the key properties of 1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one has a molecular weight of 648.80 g/mol, XLogP of 5.74, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one is sourced from PubChem (CID 18643875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).