(4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide

C16H18BrNS — CID 54584696

IUPAC(4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide
SMILESBr.c1ccc([C@H]2CN3CCC[C@H]3c3ccsc32)cc1
InChIInChI=1S/C16H17NS.BrH/c1-2-5-12(6-3-1)14-11-17-9-4-7-15(17)13-8-10-18-16(13)14;/h1-3,5-6,8,10,14-15H,4,7,9,11H2;1H/t14-,15+;/m1./s1
InChIKeyYXTONKPVAFEDBG-LIOBNPLQSA-N
MW336.30 g/mol
LogP4.61
Rot. Bonds1

About (4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide

(4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide (PubChem CID 54584696) has the molecular formula C16H18BrNS and a molecular weight of 336.30 g/mol. Its IUPAC name is (4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide.

Molecular Properties

Compound Name(4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide
PubChem CID54584696
Molecular FormulaC16H18BrNS
Molecular Weight336.30 g/mol
Exact Mass335.03
IUPAC Name(4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide
SMILESBr.c1ccc([C@H]2CN3CCC[C@H]3c3ccsc32)cc1
InChIInChI=1S/C16H17NS.BrH/c1-2-5-12(6-3-1)14-11-17-9-4-7-15(17)13-8-10-18-16(13)14;/h1-3,5-6,8,10,14-15H,4,7,9,11H2;1H/t14-,15+;/m1./s1
InChIKeyYXTONKPVAFEDBG-LIOBNPLQSA-N
XLogP4.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide?
The IUPAC name of (4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide (CID 54584696) is (4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide.
What is the SMILES notation for (4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide?
The canonical SMILES for (4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide is Br.c1ccc([C@H]2CN3CCC[C@H]3c3ccsc32)cc1.
What is the InChIKey of (4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide?
The InChIKey is YXTONKPVAFEDBG-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H17NS.BrH/c1-2-5-12(6-3-1)14-11-17-9-4-7-15(17)13-8-10-18-16(13)14;/h1-3,5-6,8,10,14-15H,4,7,9,11H2;1H/t14-,15+;/m1./s1.
What are the key properties of (4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide?
(4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide has a molecular weight of 336.30 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide is sourced from PubChem (CID 54584696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).