(2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate

C25H28NO7PS — CID 102241822

IUPAC(2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate
SMILESCOC(COP(=O)(Oc1ccccc1)Oc1ccccc1)(C(=O)On1ccccc1=S)C(C)(C)C
InChIInChI=1S/C25H28NO7PS/c1-24(2,3)25(29-4,23(27)31-26-18-12-11-17-22(26)35)19-30-34(28,32-20-13-7-5-8-14-20)33-21-15-9-6-10-16-21/h5-18H,19H2,1-4H3
InChIKeyNOVNUVNSLKVFSP-UHFFFAOYSA-N
MW517.54 g/mol
LogP5.89
Rot. Bonds10

About (2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate

(2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate (PubChem CID 102241822) has the molecular formula C25H28NO7PS and a molecular weight of 517.54 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate
PubChem CID102241822
Molecular FormulaC25H28NO7PS
Molecular Weight517.54 g/mol
Exact Mass517.13
IUPAC Name(2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate
SMILESCOC(COP(=O)(Oc1ccccc1)Oc1ccccc1)(C(=O)On1ccccc1=S)C(C)(C)C
InChIInChI=1S/C25H28NO7PS/c1-24(2,3)25(29-4,23(27)31-26-18-12-11-17-22(26)35)19-30-34(28,32-20-13-7-5-8-14-20)33-21-15-9-6-10-16-21/h5-18H,19H2,1-4H3
InChIKeyNOVNUVNSLKVFSP-UHFFFAOYSA-N
XLogP5.89
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate with MolForge

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Related Compounds

(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate
CID 100956559
(2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate
CID 101182075
methoxymethyl diphenyl phosphate
CID 18345572
bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
CID 122591707
dimethyl phenyl phosphate;ethane;trimethyl phosphate
CID 90867053
[dimethyl(trimethylsilylmethyl)silyl]methyl diphenyl phosphate
CID 15829161
2-methylpropane;triphenyl phosphate
CID 91193965
2-(dimethylamino)ethyl diphenyl phosphate
CID 169439172
(2-sulfanylidene-1-pyridinyl) N-acetyl-N-methylcarbamate
CID 11075096
tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate
CID 166482359
bis(2-methylbutan-2-yl) phenyl phosphate
CID 174786523
4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid
CID 54093655

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate (CID 102241822) is (2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate is COC(COP(=O)(Oc1ccccc1)Oc1ccccc1)(C(=O)On1ccccc1=S)C(C)(C)C.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate?
The InChIKey is NOVNUVNSLKVFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO7PS/c1-24(2,3)25(29-4,23(27)31-26-18-12-11-17-22(26)35)19-30-34(28,32-20-13-7-5-8-14-20)33-21-15-9-6-10-16-21/h5-18H,19H2,1-4H3.
What are the key properties of (2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate?
(2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate has a molecular weight of 517.54 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate is sourced from PubChem (CID 102241822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).