5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole

C28H27FN2S2 — CID 158123413

IUPAC5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFc1c(SCc2ccc(C3=NCCC3)cc2)cccc1SCc1ccc(C2=NCCC2)cc1
InChIInChI=1S/C28H27FN2S2/c29-28-26(32-18-20-8-12-22(13-9-20)24-4-2-16-30-24)6-1-7-27(28)33-19-21-10-14-23(15-11-21)25-5-3-17-31-25/h1,6-15H,2-5,16-19H2
InChIKeyVEDGAOWZQJLPKQ-UHFFFAOYSA-N
MW474.67 g/mol
LogP7.58
Rot. Bonds8

About 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole

5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 158123413) has the molecular formula C28H27FN2S2 and a molecular weight of 474.67 g/mol. Its IUPAC name is 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID158123413
Molecular FormulaC28H27FN2S2
Molecular Weight474.67 g/mol
Exact Mass474.16
IUPAC Name5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFc1c(SCc2ccc(C3=NCCC3)cc2)cccc1SCc1ccc(C2=NCCC2)cc1
InChIInChI=1S/C28H27FN2S2/c29-28-26(32-18-20-8-12-22(13-9-20)24-4-2-16-30-24)6-1-7-27(28)33-19-21-10-14-23(15-11-21)25-5-3-17-31-25/h1,6-15H,2-5,16-19H2
InChIKeyVEDGAOWZQJLPKQ-UHFFFAOYSA-N
XLogP7.58
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole (CID 158123413) is 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole is Fc1c(SCc2ccc(C3=NCCC3)cc2)cccc1SCc1ccc(C2=NCCC2)cc1.
What is the InChIKey of 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is VEDGAOWZQJLPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2S2/c29-28-26(32-18-20-8-12-22(13-9-20)24-4-2-16-30-24)6-1-7-27(28)33-19-21-10-14-23(15-11-21)25-5-3-17-31-25/h1,6-15H,2-5,16-19H2.
What are the key properties of 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole?
5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 474.67 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 158123413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).