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

C9H13N3OS — CID 11644467

IUPAC(3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESCC[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C9H13N3OS/c1-2-9(11)3-7-12(8(9)13)6(4-10)5-14-7/h6-7H,2-3,5,11H2,1H3/t6-,7+,9-/m1/s1
InChIKeyLNSMLCAQEMFRCV-BKPPORCPSA-N
MW211.29 g/mol
LogP0.29
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

(3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (PubChem CID 11644467) has the molecular formula C9H13N3OS and a molecular weight of 211.29 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.

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
PubChem CID11644467
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name(3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESCC[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C9H13N3OS/c1-2-9(11)3-7-12(8(9)13)6(4-10)5-14-7/h6-7H,2-3,5,11H2,1H3/t6-,7+,9-/m1/s1
InChIKeyLNSMLCAQEMFRCV-BKPPORCPSA-N
XLogP0.29
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.29
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?
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 (CID 11644467) is (3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.
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?
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 is CC[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.
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?
The InChIKey is LNSMLCAQEMFRCV-BKPPORCPSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-2-9(11)3-7-12(8(9)13)6(4-10)5-14-7/h6-7H,2-3,5,11H2,1H3/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?
(3R,6R,7aS)-6-amino-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile has a molecular weight of 211.29 g/mol, XLogP of 0.29, 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 is sourced from PubChem (CID 11644467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).