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

C14H21N3O3S2 — CID 97458769

IUPAC(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCCS(=O)(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2Cc1csc(C)n1
InChIInChI=1S/C14H21N3O3S2/c1-3-6-22(19,20)17-5-4-12-13(17)7-14(18)16(12)8-11-9-21-10(2)15-11/h9,12-13H,3-8H2,1-2H3/t12-,13+/m1/s1
InChIKeyCTARFJLWYHIJIF-OLZOCXBDSA-N
MW343.47 g/mol
LogP1.37
Rot. Bonds5

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

(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97458769) has the molecular formula C14H21N3O3S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97458769
Molecular FormulaC14H21N3O3S2
Molecular Weight343.47 g/mol
Exact Mass343.10
IUPAC Name(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCCS(=O)(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2Cc1csc(C)n1
InChIInChI=1S/C14H21N3O3S2/c1-3-6-22(19,20)17-5-4-12-13(17)7-14(18)16(12)8-11-9-21-10(2)15-11/h9,12-13H,3-8H2,1-2H3/t12-,13+/m1/s1
InChIKeyCTARFJLWYHIJIF-OLZOCXBDSA-N
XLogP1.37
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97458769) is (3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CCCS(=O)(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2Cc1csc(C)n1.
What is the InChIKey of (3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is CTARFJLWYHIJIF-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H21N3O3S2/c1-3-6-22(19,20)17-5-4-12-13(17)7-14(18)16(12)8-11-9-21-10(2)15-11/h9,12-13H,3-8H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 343.47 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97458769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).