sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate

C28H20F2NNaO2S2 — CID 70031564

IUPACsodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate
SMILESO=C([O-])CCSC1c2ccccc2CSc2ccc(C=Cc3ccc4cc(F)c(F)cc4n3)cc21.[Na+]
InChIInChI=1S/C28H21F2NO2S2.Na/c29-23-14-18-7-9-20(31-25(18)15-24(23)30)8-5-17-6-10-26-22(13-17)28(34-12-11-27(32)33)21-4-2-1-3-19(21)16-35-26;/h1-10,13-15,28H,11-12,16H2,(H,32,33);/q;+1/p-1
InChIKeyACBLSUFWNRAQEE-UHFFFAOYSA-M
MW527.59 g/mol
LogP3.26
Rot. Bonds6

About sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate

sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate (PubChem CID 70031564) has the molecular formula C28H20F2NNaO2S2 and a molecular weight of 527.59 g/mol. Its IUPAC name is sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namesodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate
PubChem CID70031564
Molecular FormulaC28H20F2NNaO2S2
Molecular Weight527.59 g/mol
Exact Mass527.08
IUPAC Namesodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate
SMILESO=C([O-])CCSC1c2ccccc2CSc2ccc(C=Cc3ccc4cc(F)c(F)cc4n3)cc21.[Na+]
InChIInChI=1S/C28H21F2NO2S2.Na/c29-23-14-18-7-9-20(31-25(18)15-24(23)30)8-5-17-6-10-26-22(13-17)28(34-12-11-27(32)33)21-4-2-1-3-19(21)16-35-26;/h1-10,13-15,28H,11-12,16H2,(H,32,33);/q;+1/p-1
InChIKeyACBLSUFWNRAQEE-UHFFFAOYSA-M
XLogP3.26
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate?
The IUPAC name of sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate (CID 70031564) is sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate.
What is the SMILES notation for sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate?
The canonical SMILES for sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate is O=C([O-])CCSC1c2ccccc2CSc2ccc(C=Cc3ccc4cc(F)c(F)cc4n3)cc21.[Na+].
What is the InChIKey of sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate?
The InChIKey is ACBLSUFWNRAQEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H21F2NO2S2.Na/c29-23-14-18-7-9-20(31-25(18)15-24(23)30)8-5-17-6-10-26-22(13-17)28(34-12-11-27(32)33)21-4-2-1-3-19(21)16-35-26;/h1-10,13-15,28H,11-12,16H2,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate?
sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate has a molecular weight of 527.59 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate is sourced from PubChem (CID 70031564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).