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

C12H17N3O3S2 — CID 97378408

IUPAC(3aS,6aR)-1-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3S(C)(=O)=O)cs1
InChIInChI=1S/C12H17N3O3S2/c1-8-13-9(7-19-8)6-14-10-3-4-15(20(2,17)18)11(10)5-12(14)16/h7,10-11H,3-6H2,1-2H3/t10-,11+/m0/s1
InChIKeySVLZQUPKYDFFHH-WDEREUQCSA-N
MW315.42 g/mol
LogP0.59
Rot. Bonds3

About (3aS,6aR)-1-methylsulfonyl-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-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97378408) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3aS,6aR)-1-methylsulfonyl-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-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97378408
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name(3aS,6aR)-1-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3S(C)(=O)=O)cs1
InChIInChI=1S/C12H17N3O3S2/c1-8-13-9(7-19-8)6-14-10-3-4-15(20(2,17)18)11(10)5-12(14)16/h7,10-11H,3-6H2,1-2H3/t10-,11+/m0/s1
InChIKeySVLZQUPKYDFFHH-WDEREUQCSA-N
XLogP0.59
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-methylsulfonyl-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-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97378408) is (3aS,6aR)-1-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is Cc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3S(C)(=O)=O)cs1.
What is the InChIKey of (3aS,6aR)-1-methylsulfonyl-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 SVLZQUPKYDFFHH-WDEREUQCSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-8-13-9(7-19-8)6-14-10-3-4-15(20(2,17)18)11(10)5-12(14)16/h7,10-11H,3-6H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (3aS,6aR)-1-methylsulfonyl-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-methylsulfonyl-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 315.42 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-methylsulfonyl-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 97378408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).