(2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid

C30H25F2NO2S — CID 70033943

IUPAC(2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid
SMILESC[C@H](CSC1c2ccccc2CCc2ccc(C=Cc3ccc4cc(F)c(F)cc4n3)cc21)C(=O)O
InChIInChI=1S/C30H25F2NO2S/c1-18(30(34)35)17-36-29-24-5-3-2-4-20(24)9-10-21-8-6-19(14-25(21)29)7-12-23-13-11-22-15-26(31)27(32)16-28(22)33-23/h2-8,11-16,18,29H,9-10,17H2,1H3,(H,34,35)/t18-,29?/m1/s1
InChIKeyASDHBYSBJUSIOO-QHSQBYJISA-N
MW501.60 g/mol
LogP7.33
Rot. Bonds6

About (2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid

(2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 70033943) has the molecular formula C30H25F2NO2S and a molecular weight of 501.60 g/mol. Its IUPAC name is (2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid
PubChem CID70033943
Molecular FormulaC30H25F2NO2S
Molecular Weight501.60 g/mol
Exact Mass501.16
IUPAC Name(2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid
SMILESC[C@H](CSC1c2ccccc2CCc2ccc(C=Cc3ccc4cc(F)c(F)cc4n3)cc21)C(=O)O
InChIInChI=1S/C30H25F2NO2S/c1-18(30(34)35)17-36-29-24-5-3-2-4-20(24)9-10-21-8-6-19(14-25(21)29)7-12-23-13-11-22-15-26(31)27(32)16-28(22)33-23/h2-8,11-16,18,29H,9-10,17H2,1H3,(H,34,35)/t18-,29?/m1/s1
InChIKeyASDHBYSBJUSIOO-QHSQBYJISA-N
XLogP7.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid with MolForge

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Related Compounds

(2S)-3-[[5-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]-2-methylpropanoic acid
CID 69410912
2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanylmethyl]butanoic acid
CID 69171150
2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid
CID 10279846
2-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid
CID 91139403
sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]propanoate
CID 70031564
2-[[9-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]acetic acid
CID 10027954
ethyl 3-[[9-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl]sulfanyl]propanoate
CID 69021403
sodium;4-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]benzoic acid;hydride
CID 173249019
sodium 3-[[5-[2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate
CID 69409958
6,7-difluoro-2-(2-phenylethenyl)quinoline
CID 57258860
sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate
CID 70032703
ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate
CID 70033533

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid (CID 70033943) is (2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid is C[C@H](CSC1c2ccccc2CCc2ccc(C=Cc3ccc4cc(F)c(F)cc4n3)cc21)C(=O)O.
What is the InChIKey of (2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is ASDHBYSBJUSIOO-QHSQBYJISA-N. The full InChI is InChI=1S/C30H25F2NO2S/c1-18(30(34)35)17-36-29-24-5-3-2-4-20(24)9-10-21-8-6-19(14-25(21)29)7-12-23-13-11-22-15-26(31)27(32)16-28(22)33-23/h2-8,11-16,18,29H,9-10,17H2,1H3,(H,34,35)/t18-,29?/m1/s1.
What are the key properties of (2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid?
(2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 501.60 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[5-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 70033943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).