4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

C21H19NO4S2 — CID 22092304

IUPAC4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCOc1cccc2c1C(Sc1ccc(OCc3cccnc3)cc1)CS2(=O)=O
InChIInChI=1S/C21H19NO4S2/c1-25-18-5-2-6-20-21(18)19(14-28(20,23)24)27-17-9-7-16(8-10-17)26-13-15-4-3-11-22-12-15/h2-12,19H,13-14H2,1H3
InChIKeyGHIIRDOBJDWGDV-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.29
Rot. Bonds6

About 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 22092304) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID22092304
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Name4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCOc1cccc2c1C(Sc1ccc(OCc3cccnc3)cc1)CS2(=O)=O
InChIInChI=1S/C21H19NO4S2/c1-25-18-5-2-6-20-21(18)19(14-28(20,23)24)27-17-9-7-16(8-10-17)26-13-15-4-3-11-22-12-15/h2-12,19H,13-14H2,1H3
InChIKeyGHIIRDOBJDWGDV-UHFFFAOYSA-N
XLogP4.29
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 22092304) is 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is COc1cccc2c1C(Sc1ccc(OCc3cccnc3)cc1)CS2(=O)=O.
What is the InChIKey of 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is GHIIRDOBJDWGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-25-18-5-2-6-20-21(18)19(14-28(20,23)24)27-17-9-7-16(8-10-17)26-13-15-4-3-11-22-12-15/h2-12,19H,13-14H2,1H3.
What are the key properties of 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 413.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 22092304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).