tert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid

C30H35NO4S2Si — CID 86753745

IUPACtert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid
SMILESCC(C)(C)[Si](Oc1cc2c(s1)CCNC2)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H27NOSSi.C7H8O3S/c1-23(2,3)27(19-10-6-4-7-11-19,20-12-8-5-9-13-20)25-22-16-18-17-24-15-14-21(18)26-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-13,16,24H,14-15,17H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyCTYPWFYAXQGGCY-UHFFFAOYSA-N
MW565.83 g/mol
LogP5.57
Rot. Bonds5

About tert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid

tert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid (PubChem CID 86753745) has the molecular formula C30H35NO4S2Si and a molecular weight of 565.83 g/mol. Its IUPAC name is tert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nametert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid
PubChem CID86753745
Molecular FormulaC30H35NO4S2Si
Molecular Weight565.83 g/mol
Exact Mass565.18
IUPAC Nametert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid
SMILESCC(C)(C)[Si](Oc1cc2c(s1)CCNC2)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H27NOSSi.C7H8O3S/c1-23(2,3)27(19-10-6-4-7-11-19,20-12-8-5-9-13-20)25-22-16-18-17-24-15-14-21(18)26-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-13,16,24H,14-15,17H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyCTYPWFYAXQGGCY-UHFFFAOYSA-N
XLogP5.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.83
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid?
The IUPAC name of tert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid (CID 86753745) is tert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid.
What is the SMILES notation for tert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid?
The canonical SMILES for tert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid is CC(C)(C)[Si](Oc1cc2c(s1)CCNC2)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of tert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid?
The InChIKey is CTYPWFYAXQGGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NOSSi.C7H8O3S/c1-23(2,3)27(19-10-6-4-7-11-19,20-12-8-5-9-13-20)25-22-16-18-17-24-15-14-21(18)26-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-13,16,24H,14-15,17H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of tert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid?
tert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid has a molecular weight of 565.83 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yloxy)silane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86753745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).