(3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C13H19N3O3S2 — CID 97378410

IUPAC(3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCS(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1csc(C)n1
InChIInChI=1S/C13H19N3O3S2/c1-3-21(18,19)16-5-4-11-12(16)6-13(17)15(11)7-10-8-20-9(2)14-10/h8,11-12H,3-7H2,1-2H3/t11-,12+/m0/s1
InChIKeyMUGBUGLVKZEMCF-NWDGAFQWSA-N
MW329.45 g/mol
LogP0.98
Rot. Bonds4

About (3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97378410) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is (3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97378410
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name(3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCS(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1csc(C)n1
InChIInChI=1S/C13H19N3O3S2/c1-3-21(18,19)16-5-4-11-12(16)6-13(17)15(11)7-10-8-20-9(2)14-10/h8,11-12H,3-7H2,1-2H3/t11-,12+/m0/s1
InChIKeyMUGBUGLVKZEMCF-NWDGAFQWSA-N
XLogP0.98
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97378410) is (3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CCS(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1csc(C)n1.
What is the InChIKey of (3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is MUGBUGLVKZEMCF-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-3-21(18,19)16-5-4-11-12(16)6-13(17)15(11)7-10-8-20-9(2)14-10/h8,11-12H,3-7H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 329.45 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-ethylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97378410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).