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

C28H27FN2S2 — CID 161036877

IUPAC5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFc1c(CSc2ccc(C3=NCCC3)cc2)cccc1CSc1ccc(C2=NCCC2)cc1
InChIInChI=1S/C28H27FN2S2/c29-28-22(18-32-24-12-8-20(9-13-24)26-6-2-16-30-26)4-1-5-23(28)19-33-25-14-10-21(11-15-25)27-7-3-17-31-27/h1,4-5,8-15H,2-3,6-7,16-19H2
InChIKeyUAJDNNNMEABXOP-UHFFFAOYSA-N
MW474.67 g/mol
LogP7.58
Rot. Bonds8

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

5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 161036877) 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]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID161036877
Molecular FormulaC28H27FN2S2
Molecular Weight474.67 g/mol
Exact Mass474.16
IUPAC Name5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFc1c(CSc2ccc(C3=NCCC3)cc2)cccc1CSc1ccc(C2=NCCC2)cc1
InChIInChI=1S/C28H27FN2S2/c29-28-22(18-32-24-12-8-20(9-13-24)26-6-2-16-30-26)4-1-5-23(28)19-33-25-14-10-21(11-15-25)27-7-3-17-31-27/h1,4-5,8-15H,2-3,6-7,16-19H2
InChIKeyUAJDNNNMEABXOP-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]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]phenyl]-3,4-dihydro-2H-pyrrole with MolForge

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Related Compounds

5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole
CID 58915342
5-(2-fluorophenyl)-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole
CID 58915344
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole
CID 142128951
(E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine
CID 156568456
6-[4-[[2-Fluoro-3-[[4-(2,3,4,5-tetrahydropyridin-6-yl)phenyl]methylsulfanyl]phenyl]sulfanylmethyl]phenyl]-2,3,4,5-tetrahydropyridine
CID 157825118
5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 158123413
5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole
CID 158814106
5-[4-[[3-[2-[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-fluorophenyl]ethyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole
CID 160119240
(3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole
CID 15359818
N-cyclohexyl-1-(4-methylsulfanylphenyl)-1-phenylmethanimine
CID 101554988
N-(2-phenylprop-2-enyl)-2-(4-phenylsulfanylphenyl)non-1-en-3-imine
CID 131994237
5-Methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine
CID 143153104

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]phenyl]-3,4-dihydro-2H-pyrrole (CID 161036877) is 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]phenyl]-3,4-dihydro-2H-pyrrole is Fc1c(CSc2ccc(C3=NCCC3)cc2)cccc1CSc1ccc(C2=NCCC2)cc1.
What is the InChIKey of 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is UAJDNNNMEABXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2S2/c29-28-22(18-32-24-12-8-20(9-13-24)26-6-2-16-30-26)4-1-5-23(28)19-33-25-14-10-21(11-15-25)27-7-3-17-31-27/h1,4-5,8-15H,2-3,6-7,16-19H2.
What are the key properties of 5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]phenyl]-3,4-dihydro-2H-pyrrole?
5-[4-[[3-[[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]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]sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 161036877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).