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

C14H16BrNS2 — CID 54583723

IUPAC(4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide
SMILESBr.c1csc([C@@H]2CN3CCC[C@H]3c3ccsc32)c1
InChIInChI=1S/C14H15NS2.BrH/c1-3-12-10-5-8-17-14(10)11(9-15(12)6-1)13-4-2-7-16-13;/h2,4-5,7-8,11-12H,1,3,6,9H2;1H/t11-,12-;/m0./s1
InChIKeyFZJAVBJTFJDHPI-FXMYHANSSA-N
MW342.33 g/mol
LogP4.67
Rot. Bonds1

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

(4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide (PubChem CID 54583723) has the molecular formula C14H16BrNS2 and a molecular weight of 342.33 g/mol. Its IUPAC name is (4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide.

Molecular Properties

Compound Name(4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide
PubChem CID54583723
Molecular FormulaC14H16BrNS2
Molecular Weight342.33 g/mol
Exact Mass340.99
IUPAC Name(4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide
SMILESBr.c1csc([C@@H]2CN3CCC[C@H]3c3ccsc32)c1
InChIInChI=1S/C14H15NS2.BrH/c1-3-12-10-5-8-17-14(10)11(9-15(12)6-1)13-4-2-7-16-13;/h2,4-5,7-8,11-12H,1,3,6,9H2;1H/t11-,12-;/m0./s1
InChIKeyFZJAVBJTFJDHPI-FXMYHANSSA-N
XLogP4.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide?
The IUPAC name of (4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide (CID 54583723) is (4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide.
What is the SMILES notation for (4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide?
The canonical SMILES for (4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide is Br.c1csc([C@@H]2CN3CCC[C@H]3c3ccsc32)c1.
What is the InChIKey of (4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide?
The InChIKey is FZJAVBJTFJDHPI-FXMYHANSSA-N. The full InChI is InChI=1S/C14H15NS2.BrH/c1-3-12-10-5-8-17-14(10)11(9-15(12)6-1)13-4-2-7-16-13;/h2,4-5,7-8,11-12H,1,3,6,9H2;1H/t11-,12-;/m0./s1.
What are the key properties of (4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide?
(4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide has a molecular weight of 342.33 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide is sourced from PubChem (CID 54583723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).