(3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride

C9H14ClN3OS — CID 11644466

IUPAC(3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
SMILESCC[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.Cl
InChIInChI=1S/C9H13N3OS.ClH/c1-2-9(11)3-7-12(8(9)13)6(4-10)5-14-7;/h6-7H,2-3,5,11H2,1H3;1H/t6-,7+,9-;/m1./s1
InChIKeyZQQFPPKMYZHMHI-GJRYXAKSSA-N
MW247.75 g/mol
LogP0.71
Rot. Bonds1

About (3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride

(3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride (PubChem CID 11644466) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is (3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
PubChem CID11644466
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name(3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
SMILESCC[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.Cl
InChIInChI=1S/C9H13N3OS.ClH/c1-2-9(11)3-7-12(8(9)13)6(4-10)5-14-7;/h6-7H,2-3,5,11H2,1H3;1H/t6-,7+,9-;/m1./s1
InChIKeyZQQFPPKMYZHMHI-GJRYXAKSSA-N
XLogP0.71
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The IUPAC name of (3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride (CID 11644466) is (3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride.
What is the SMILES notation for (3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The canonical SMILES for (3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride is CC[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.Cl.
What is the InChIKey of (3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The InChIKey is ZQQFPPKMYZHMHI-GJRYXAKSSA-N. The full InChI is InChI=1S/C9H13N3OS.ClH/c1-2-9(11)3-7-12(8(9)13)6(4-10)5-14-7;/h6-7H,2-3,5,11H2,1H3;1H/t6-,7+,9-;/m1./s1.
What are the key properties of (3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
(3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride has a molecular weight of 247.75 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride is sourced from PubChem (CID 11644466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).