(4R)-4-(2-bromo-3-fluorophenyl)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole

C16H16BrClFNOS2 — CID 168987817

IUPAC(4R)-4-(2-bromo-3-fluorophenyl)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole
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-NPMXOYFQSA-N
MW436.80 g/mol
LogP5.67
Rot. Bonds2

About (4R)-4-(2-bromo-3-fluorophenyl)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole

(4R)-4-(2-bromo-3-fluorophenyl)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole (PubChem CID 168987817) has the molecular formula C16H16BrClFNOS2 and a molecular weight of 436.80 g/mol. Its IUPAC name is (4R)-4-(2-bromo-3-fluorophenyl)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole.

Molecular Properties

Compound Name(4R)-4-(2-bromo-3-fluorophenyl)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole
PubChem CID168987817
Molecular FormulaC16H16BrClFNOS2
Molecular Weight436.80 g/mol
Exact Mass434.95
IUPAC Name(4R)-4-(2-bromo-3-fluorophenyl)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole
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-NPMXOYFQSA-N
XLogP5.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
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 ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-bromo-3-fluorophenyl)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole?
The IUPAC name of (4R)-4-(2-bromo-3-fluorophenyl)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole (CID 168987817) is (4R)-4-(2-bromo-3-fluorophenyl)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole.
What is the SMILES notation for (4R)-4-(2-bromo-3-fluorophenyl)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole?
The canonical SMILES for (4R)-4-(2-bromo-3-fluorophenyl)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole 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)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole?
The InChIKey is KGSQUYBBTDUPPT-NPMXOYFQSA-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)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole?
(4R)-4-(2-bromo-3-fluorophenyl)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole has a molecular weight of 436.80 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-bromo-3-fluorophenyl)-5-[(R)-tert-butylsulfinyl]-2-chloro-4,6-dihydrothieno[2,3-c]pyrrole is sourced from PubChem (CID 168987817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).