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

C14H19N3O3S2 — CID 97386368

IUPAC(3aS,6aR)-1-cyclopropylsulfonyl-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(=O)(=O)C2CC2)cs1
InChIInChI=1S/C14H19N3O3S2/c1-9-15-10(8-21-9)7-16-12-4-5-17(13(12)6-14(16)18)22(19,20)11-2-3-11/h8,11-13H,2-7H2,1H3/t12-,13+/m0/s1
InChIKeyFANIHYLCUGLPOJ-QWHCGFSZSA-N
MW341.46 g/mol
LogP1.12
Rot. Bonds4

About (3aS,6aR)-1-cyclopropylsulfonyl-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-cyclopropylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97386368) has the molecular formula C14H19N3O3S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (3aS,6aR)-1-cyclopropylsulfonyl-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-cyclopropylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97386368
Molecular FormulaC14H19N3O3S2
Molecular Weight341.46 g/mol
Exact Mass341.09
IUPAC Name(3aS,6aR)-1-cyclopropylsulfonyl-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(=O)(=O)C2CC2)cs1
InChIInChI=1S/C14H19N3O3S2/c1-9-15-10(8-21-9)7-16-12-4-5-17(13(12)6-14(16)18)22(19,20)11-2-3-11/h8,11-13H,2-7H2,1H3/t12-,13+/m0/s1
InChIKeyFANIHYLCUGLPOJ-QWHCGFSZSA-N
XLogP1.12
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-cyclopropylsulfonyl-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-cyclopropylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97386368) is (3aS,6aR)-1-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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(=O)(=O)C2CC2)cs1.
What is the InChIKey of (3aS,6aR)-1-cyclopropylsulfonyl-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 FANIHYLCUGLPOJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19N3O3S2/c1-9-15-10(8-21-9)7-16-12-4-5-17(13(12)6-14(16)18)22(19,20)11-2-3-11/h8,11-13H,2-7H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3aS,6aR)-1-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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 341.46 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-cyclopropylsulfonyl-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 97386368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).