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

C28H21F2NO2S2 — CID 70031565

IUPAC3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSC1c2ccccc2CSc2ccc(C=Cc3ccc4cc(F)c(F)cc4n3)cc21
InChIInChI=1S/C28H21F2NO2S2/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)
InChIKeyDPMSBSLUINILCS-UHFFFAOYSA-N
MW505.61 g/mol
LogP7.59
Rot. Bonds6

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

3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoic acid (PubChem CID 70031565) has the molecular formula C28H21F2NO2S2 and a molecular weight of 505.61 g/mol. Its IUPAC name is 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoic acid
PubChem CID70031565
Molecular FormulaC28H21F2NO2S2
Molecular Weight505.61 g/mol
Exact Mass505.10
IUPAC Name3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSC1c2ccccc2CSc2ccc(C=Cc3ccc4cc(F)c(F)cc4n3)cc21
InChIInChI=1S/C28H21F2NO2S2/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)
InChIKeyDPMSBSLUINILCS-UHFFFAOYSA-N
XLogP7.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoic acid (CID 70031565) is 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoic acid is O=C(O)CCSC1c2ccccc2CSc2ccc(C=Cc3ccc4cc(F)c(F)cc4n3)cc21.
What is the InChIKey of 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoic acid?
The InChIKey is DPMSBSLUINILCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2NO2S2/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).
What are the key properties of 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoic acid?
3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoic acid has a molecular weight of 505.61 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 70031565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).