3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide

C26H22N2O4S2 — CID 22092235

IUPAC3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(Sc2ccccc2)c2c(OCc3cccnc3)ccc(OCc3cccnc3)c21
InChIInChI=1S/C26H22N2O4S2/c29-34(30)18-24(33-21-8-2-1-3-9-21)25-22(31-16-19-6-4-12-27-14-19)10-11-23(26(25)34)32-17-20-7-5-13-28-15-20/h1-15,24H,16-18H2
InChIKeyDNZYLCZUSZINMA-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.26
Rot. Bonds8

About 3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 22092235) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID22092235
Molecular FormulaC26H22N2O4S2
Molecular Weight490.61 g/mol
Exact Mass490.10
IUPAC Name3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(Sc2ccccc2)c2c(OCc3cccnc3)ccc(OCc3cccnc3)c21
InChIInChI=1S/C26H22N2O4S2/c29-34(30)18-24(33-21-8-2-1-3-9-21)25-22(31-16-19-6-4-12-27-14-19)10-11-23(26(25)34)32-17-20-7-5-13-28-15-20/h1-15,24H,16-18H2
InChIKeyDNZYLCZUSZINMA-UHFFFAOYSA-N
XLogP5.26
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 22092235) is 3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CC(Sc2ccccc2)c2c(OCc3cccnc3)ccc(OCc3cccnc3)c21.
What is the InChIKey of 3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is DNZYLCZUSZINMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c29-34(30)18-24(33-21-8-2-1-3-9-21)25-22(31-16-19-6-4-12-27-14-19)10-11-23(26(25)34)32-17-20-7-5-13-28-15-20/h1-15,24H,16-18H2.
What are the key properties of 3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 490.61 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-4,7-bis(pyridin-3-ylmethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 22092235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).