(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C17H20F2N2O4S2 — CID 133136524

IUPAC(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1cc(N2C[C@@]3(F)CN(C(=O)[C@@H]4CCCS4(=O)=O)C[C@@]3(F)C2=O)c(C)s1
InChIInChI=1S/C17H20F2N2O4S2/c1-10-6-12(11(2)26-10)21-8-16(18)7-20(9-17(16,19)15(21)23)14(22)13-4-3-5-27(13,24)25/h6,13H,3-5,7-9H2,1-2H3/t13-,16-,17+/m0/s1
InChIKeyUNPUFHWSIOVWEE-RRQGHBQHSA-N
MW418.49 g/mol
LogP1.55
Rot. Bonds2

About (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 133136524) has the molecular formula C17H20F2N2O4S2 and a molecular weight of 418.49 g/mol. Its IUPAC name is (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID133136524
Molecular FormulaC17H20F2N2O4S2
Molecular Weight418.49 g/mol
Exact Mass418.08
IUPAC Name(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1cc(N2C[C@@]3(F)CN(C(=O)[C@@H]4CCCS4(=O)=O)C[C@@]3(F)C2=O)c(C)s1
InChIInChI=1S/C17H20F2N2O4S2/c1-10-6-12(11(2)26-10)21-8-16(18)7-20(9-17(16,19)15(21)23)14(22)13-4-3-5-27(13,24)25/h6,13H,3-5,7-9H2,1-2H3/t13-,16-,17+/m0/s1
InChIKeyUNPUFHWSIOVWEE-RRQGHBQHSA-N
XLogP1.55
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Related Compounds

(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376777
(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022285
(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124229008
(3aR,6aS)-2-(3,3-dimethylbutyl)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124236306
(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(thiophen-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124243601
(3aR,6aS)-2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124248337
(3aS,6aR)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-[2-[methyl(propan-2-yl)amino]acetyl]-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 125216632
(3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 125232990
(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155835104
(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(thiophen-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155853448
(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376782
(3aS,6aR)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124792294

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 133136524) is (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1cc(N2C[C@@]3(F)CN(C(=O)[C@@H]4CCCS4(=O)=O)C[C@@]3(F)C2=O)c(C)s1.
What is the InChIKey of (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is UNPUFHWSIOVWEE-RRQGHBQHSA-N. The full InChI is InChI=1S/C17H20F2N2O4S2/c1-10-6-12(11(2)26-10)21-8-16(18)7-20(9-17(16,19)15(21)23)14(22)13-4-3-5-27(13,24)25/h6,13H,3-5,7-9H2,1-2H3/t13-,16-,17+/m0/s1.
What are the key properties of (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 418.49 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-2-[(2S)-1,1-dioxothiolane-2-carbonyl]-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 133136524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).