sodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate

C39H29N2NaO4S2 — CID 23667250

IUPACsodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate
SMILESO=C([O-])CSC(c1ccc(OCc2ccc3ccccc3n2)cc1)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccs1.[Na+]
InChIInChI=1S/C39H30N2O4S2.Na/c42-38(43)26-47-39(37-10-5-23-46-37,29-13-19-33(20-14-29)44-24-31-17-11-27-6-1-3-8-35(27)40-31)30-15-21-34(22-16-30)45-25-32-18-12-28-7-2-4-9-36(28)41-32;/h1-23H,24-26H2,(H,42,43);/q;+1/p-1
InChIKeyFVSMWFLFXDKJLG-UHFFFAOYSA-M
MW676.80 g/mol
LogP4.78
Rot. Bonds12

About sodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate

sodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate (PubChem CID 23667250) has the molecular formula C39H29N2NaO4S2 and a molecular weight of 676.80 g/mol. Its IUPAC name is sodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate.

Molecular Properties

Compound Namesodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate
PubChem CID23667250
Molecular FormulaC39H29N2NaO4S2
Molecular Weight676.80 g/mol
Exact Mass676.15
IUPAC Namesodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate
SMILESO=C([O-])CSC(c1ccc(OCc2ccc3ccccc3n2)cc1)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccs1.[Na+]
InChIInChI=1S/C39H30N2O4S2.Na/c42-38(43)26-47-39(37-10-5-23-46-37,29-13-19-33(20-14-29)44-24-31-17-11-27-6-1-3-8-35(27)40-31)30-15-21-34(22-16-30)45-25-32-18-12-28-7-2-4-9-36(28)41-32;/h1-23H,24-26H2,(H,42,43);/q;+1/p-1
InChIKeyFVSMWFLFXDKJLG-UHFFFAOYSA-M
XLogP4.78
TPSA84.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.80
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate?
The IUPAC name of sodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate (CID 23667250) is sodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate.
What is the SMILES notation for sodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate?
The canonical SMILES for sodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate is O=C([O-])CSC(c1ccc(OCc2ccc3ccccc3n2)cc1)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccs1.[Na+].
What is the InChIKey of sodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate?
The InChIKey is FVSMWFLFXDKJLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H30N2O4S2.Na/c42-38(43)26-47-39(37-10-5-23-46-37,29-13-19-33(20-14-29)44-24-31-17-11-27-6-1-3-8-35(27)40-31)30-15-21-34(22-16-30)45-25-32-18-12-28-7-2-4-9-36(28)41-32;/h1-23H,24-26H2,(H,42,43);/q;+1/p-1.
What are the key properties of sodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate?
sodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate has a molecular weight of 676.80 g/mol, XLogP of 4.78, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetate is sourced from PubChem (CID 23667250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).