(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

C30H23F2NO2S — CID 69410912

IUPAC(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
SMILESC[C@H](CSC1c2ccccc2C=Cc2ccc(/C=C/c3ccc4cc(F)c(F)cc4n3)cc21)C(=O)O
InChIInChI=1S/C30H23F2NO2S/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/h2-16,18,29H,17H2,1H3,(H,34,35)/b12-7+/t18-,29?/m1/s1
InChIKeyXDHFARIIBABNKT-ROAKRKJLSA-N
MW499.58 g/mol
LogP7.71
Rot. Bonds6

About (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

(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 (PubChem CID 69410912) has the molecular formula C30H23F2NO2S and a molecular weight of 499.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69410912
Molecular FormulaC30H23F2NO2S
Molecular Weight499.58 g/mol
Exact Mass499.14
IUPAC Name(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
SMILESC[C@H](CSC1c2ccccc2C=Cc2ccc(/C=C/c3ccc4cc(F)c(F)cc4n3)cc21)C(=O)O
InChIInChI=1S/C30H23F2NO2S/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/h2-16,18,29H,17H2,1H3,(H,34,35)/b12-7+/t18-,29?/m1/s1
InChIKeyXDHFARIIBABNKT-ROAKRKJLSA-N
XLogP7.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CSC1c2ccccc2C=Cc2ccc(/C=C/c3ccc4cc(F)c(F)cc4n3)cc21)C(=O)O.
What is the InChIKey of (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?
The InChIKey is XDHFARIIBABNKT-ROAKRKJLSA-N. The full InChI is InChI=1S/C30H23F2NO2S/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/h2-16,18,29H,17H2,1H3,(H,34,35)/b12-7+/t18-,29?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.58 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69410912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).