sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride

C32H22F2NNaO3S — CID 173249019

IUPACsodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride
SMILESO=C(O)c1ccc(SC2c3ccccc3COc3ccc(C=Cc4ccc5cc(F)c(F)cc5n4)cc32)cc1.[H-].[Na+]
InChIInChI=1S/C32H21F2NO3S.Na.H/c33-27-16-21-7-11-23(35-29(21)17-28(27)34)10-5-19-6-14-30-26(15-19)31(25-4-2-1-3-22(25)18-38-30)39-24-12-8-20(9-13-24)32(36)37;;/h1-17,31H,18H2,(H,36,37);;/q;+1;-1
InChIKeyCWSSQRPIMJFTJO-UHFFFAOYSA-N
MW561.59 g/mol
LogP5.27
Rot. Bonds5

About sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride

sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride (PubChem CID 173249019) has the molecular formula C32H22F2NNaO3S and a molecular weight of 561.59 g/mol. Its IUPAC name is sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride.

Molecular Properties

Compound Namesodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride
PubChem CID173249019
Molecular FormulaC32H22F2NNaO3S
Molecular Weight561.59 g/mol
Exact Mass561.12
IUPAC Namesodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride
SMILESO=C(O)c1ccc(SC2c3ccccc3COc3ccc(C=Cc4ccc5cc(F)c(F)cc5n4)cc32)cc1.[H-].[Na+]
InChIInChI=1S/C32H21F2NO3S.Na.H/c33-27-16-21-7-11-23(35-29(21)17-28(27)34)10-5-19-6-14-30-26(15-19)31(25-4-2-1-3-22(25)18-38-30)39-24-12-8-20(9-13-24)32(36)37;;/h1-17,31H,18H2,(H,36,37);;/q;+1;-1
InChIKeyCWSSQRPIMJFTJO-UHFFFAOYSA-N
XLogP5.27
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride?
The IUPAC name of sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride (CID 173249019) is sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride.
What is the SMILES notation for sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride?
The canonical SMILES for sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride is O=C(O)c1ccc(SC2c3ccccc3COc3ccc(C=Cc4ccc5cc(F)c(F)cc5n4)cc32)cc1.[H-].[Na+].
What is the InChIKey of sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride?
The InChIKey is CWSSQRPIMJFTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F2NO3S.Na.H/c33-27-16-21-7-11-23(35-29(21)17-28(27)34)10-5-19-6-14-30-26(15-19)31(25-4-2-1-3-22(25)18-38-30)39-24-12-8-20(9-13-24)32(36)37;;/h1-17,31H,18H2,(H,36,37);;/q;+1;-1.
What are the key properties of sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride?
sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride has a molecular weight of 561.59 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride is sourced from PubChem (CID 173249019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).