[(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium

C16H16BrClFNOS2 — CID 174051587

IUPAC[(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N1Cc2sc(Cl)cc2[C@@H]1c1cccc(F)c1Br
InChIInChI=1S/C16H16BrClFNOS2/c1-16(2,3)23(21)20-8-12-10(7-13(18)22-12)15(20)9-5-4-6-11(19)14(9)17/h4-7,15H,8H2,1-3H3/t15-,23?/m0/s1
InChIKeyKGSQUYBBTDUPPT-NGMICRHFSA-N
MW436.80 g/mol
LogP5.67
Rot. Bonds2

About [(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium

[(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium (PubChem CID 174051587) has the molecular formula C16H16BrClFNOS2 and a molecular weight of 436.80 g/mol. Its IUPAC name is [(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium
PubChem CID174051587
Molecular FormulaC16H16BrClFNOS2
Molecular Weight436.80 g/mol
Exact Mass434.95
IUPAC Name[(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N1Cc2sc(Cl)cc2[C@@H]1c1cccc(F)c1Br
InChIInChI=1S/C16H16BrClFNOS2/c1-16(2,3)23(21)20-8-12-10(7-13(18)22-12)15(20)9-5-4-6-11(19)14(9)17/h4-7,15H,8H2,1-3H3/t15-,23?/m0/s1
InChIKeyKGSQUYBBTDUPPT-NGMICRHFSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.80
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium?
The IUPAC name of [(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium (CID 174051587) is [(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium?
The canonical SMILES for [(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])N1Cc2sc(Cl)cc2[C@@H]1c1cccc(F)c1Br.
What is the InChIKey of [(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium?
The InChIKey is KGSQUYBBTDUPPT-NGMICRHFSA-N. The full InChI is InChI=1S/C16H16BrClFNOS2/c1-16(2,3)23(21)20-8-12-10(7-13(18)22-12)15(20)9-5-4-6-11(19)14(9)17/h4-7,15H,8H2,1-3H3/t15-,23?/m0/s1.
What are the key properties of [(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium?
[(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium has a molecular weight of 436.80 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(2-bromo-3-fluorophenyl)-2-chloro-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174051587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).