(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C17H19N3O3S — CID 124805538

IUPAC(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1nc(CN2C[C@H]3CN(C(=O)c4ccoc4C)C[C@H]3C2=O)cs1
InChIInChI=1S/C17H19N3O3S/c1-10-14(3-4-23-10)16(21)20-6-12-5-19(17(22)15(12)8-20)7-13-9-24-11(2)18-13/h3-4,9,12,15H,5-8H2,1-2H3/t12-,15+/m0/s1
InChIKeyADVVYUZGNLXUAM-SWLSCSKDSA-N
MW345.42 g/mol
LogP2.08
Rot. Bonds3

About (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124805538) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124805538
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1nc(CN2C[C@H]3CN(C(=O)c4ccoc4C)C[C@H]3C2=O)cs1
InChIInChI=1S/C17H19N3O3S/c1-10-14(3-4-23-10)16(21)20-6-12-5-19(17(22)15(12)8-20)7-13-9-24-11(2)18-13/h3-4,9,12,15H,5-8H2,1-2H3/t12-,15+/m0/s1
InChIKeyADVVYUZGNLXUAM-SWLSCSKDSA-N
XLogP2.08
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aS)-2-(1-methylpyrazole-4-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124816169
(3aR,6aR)-2-[4-(methoxymethyl)benzoyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131691254
(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124810709
7-(2-methylfuran-3-carbonyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155839248
(3aR,6aS)-2-[(4-methoxyphenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124804804
2-(2-methylfuran-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131672798
(3aS,6aR)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124912786
(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171694884
(3-hydroxyazetidin-1-yl)-(2-methylfuran-3-yl)methanone
CID 63105467
(2,6-dimethylmorpholin-4-yl)-(2-methylfuran-3-yl)methanone
CID 25236975
(3aR,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124805064
[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 97452925

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124805538) is (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1nc(CN2C[C@H]3CN(C(=O)c4ccoc4C)C[C@H]3C2=O)cs1.
What is the InChIKey of (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is ADVVYUZGNLXUAM-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10-14(3-4-23-10)16(21)20-6-12-5-19(17(22)15(12)8-20)7-13-9-24-11(2)18-13/h3-4,9,12,15H,5-8H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 345.42 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124805538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).