(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride

C14H15ClFN5S2 — CID 78318765

IUPAC(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride
SMILESCl.NC1=N[C@@]2(c3cccs3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C14H14FN5S2.ClH/c15-10-4-17-13(18-5-10)20-6-9-7-22-12(16)19-14(9,8-20)11-2-1-3-21-11;/h1-5,9H,6-8H2,(H2,16,19);1H/t9-,14-;/m0./s1
InChIKeyWWZSBINBHKTCQF-HDWCWOBCSA-N
MW371.89 g/mol
LogP2.49
Rot. Bonds2

About (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride

(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride (PubChem CID 78318765) has the molecular formula C14H15ClFN5S2 and a molecular weight of 371.89 g/mol. Its IUPAC name is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride.

Molecular Properties

Compound Name(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride
PubChem CID78318765
Molecular FormulaC14H15ClFN5S2
Molecular Weight371.89 g/mol
Exact Mass371.04
IUPAC Name(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride
SMILESCl.NC1=N[C@@]2(c3cccs3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C14H14FN5S2.ClH/c15-10-4-17-13(18-5-10)20-6-9-7-22-12(16)19-14(9,8-20)11-2-1-3-21-11;/h1-5,9H,6-8H2,(H2,16,19);1H/t9-,14-;/m0./s1
InChIKeyWWZSBINBHKTCQF-HDWCWOBCSA-N
XLogP2.49
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride?
The IUPAC name of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride (CID 78318765) is (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride.
What is the SMILES notation for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride?
The canonical SMILES for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride is Cl.NC1=N[C@@]2(c3cccs3)CN(c3ncc(F)cn3)C[C@H]2CS1.
What is the InChIKey of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride?
The InChIKey is WWZSBINBHKTCQF-HDWCWOBCSA-N. The full InChI is InChI=1S/C14H14FN5S2.ClH/c15-10-4-17-13(18-5-10)20-6-9-7-22-12(16)19-14(9,8-20)11-2-1-3-21-11;/h1-5,9H,6-8H2,(H2,16,19);1H/t9-,14-;/m0./s1.
What are the key properties of (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride?
(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride has a molecular weight of 371.89 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride is sourced from PubChem (CID 78318765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).