2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide

C16H23N3O2S — CID 98778739

IUPAC2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
SMILESCc1ccc(CN2CC[C@@H]3[C@H]2CC(=O)N3CC(=O)N(C)C)s1
InChIInChI=1S/C16H23N3O2S/c1-11-4-5-12(22-11)9-18-7-6-13-14(18)8-15(20)19(13)10-16(21)17(2)3/h4-5,13-14H,6-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyXIQGPTANKSBQCQ-ZIAGYGMSSA-N
MW321.45 g/mol
LogP1.32
Rot. Bonds4

About 2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide

2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide (PubChem CID 98778739) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
PubChem CID98778739
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
SMILESCc1ccc(CN2CC[C@@H]3[C@H]2CC(=O)N3CC(=O)N(C)C)s1
InChIInChI=1S/C16H23N3O2S/c1-11-4-5-12(22-11)9-18-7-6-13-14(18)8-15(20)19(13)10-16(21)17(2)3/h4-5,13-14H,6-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyXIQGPTANKSBQCQ-ZIAGYGMSSA-N
XLogP1.32
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
CID 124810251
(3aR,6aS)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124819401
(3aR,7aR)-1-[(5-methylthiophen-2-yl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379252
(3aR,7aR)-1-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422956
(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459267
N,N-dimethyl-2-(5-methylthiophen-2-yl)acetamide
CID 127015462
2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
CID 97458952
(3aS,7aS)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 171697296
(3aS,6aR)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812700
(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459194
1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone
CID 70739645
4-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one
CID 168507984

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide (CID 98778739) is 2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide is Cc1ccc(CN2CC[C@@H]3[C@H]2CC(=O)N3CC(=O)N(C)C)s1.
What is the InChIKey of 2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
The InChIKey is XIQGPTANKSBQCQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-11-4-5-12(22-11)9-18-7-6-13-14(18)8-15(20)19(13)10-16(21)17(2)3/h4-5,13-14H,6-10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide has a molecular weight of 321.45 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 98778739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).