(3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide

C15H18F2N2O3S — CID 136585637

IUPAC(3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
SMILESCC(F)(F)c1cccc(NC(=O)N2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)c1
InChIInChI=1S/C15H18F2N2O3S/c1-15(16,17)12-3-2-4-13(5-12)18-14(20)19-6-10-8-23(21,22)9-11(10)7-19/h2-5,10-11H,6-9H2,1H3,(H,18,20)/t10-,11+
InChIKeyJWCSKNPOCULFMD-PHIMTYICSA-N
MW344.38 g/mol
LogP2.31
Rot. Bonds2

About (3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide

(3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide (PubChem CID 136585637) has the molecular formula C15H18F2N2O3S and a molecular weight of 344.38 g/mol. Its IUPAC name is (3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
PubChem CID136585637
Molecular FormulaC15H18F2N2O3S
Molecular Weight344.38 g/mol
Exact Mass344.10
IUPAC Name(3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
SMILESCC(F)(F)c1cccc(NC(=O)N2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)c1
InChIInChI=1S/C15H18F2N2O3S/c1-15(16,17)12-3-2-4-13(5-12)18-14(20)19-6-10-8-23(21,22)9-11(10)7-19/h2-5,10-11H,6-9H2,1H3,(H,18,20)/t10-,11+
InChIKeyJWCSKNPOCULFMD-PHIMTYICSA-N
XLogP2.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide with MolForge

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Related Compounds

(3S,4S)-1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090871
1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122090866
N-[3-(1,1-difluoroethyl)phenyl]-2-hydroxyacetamide
CID 126784306
1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 99823447
3-[bis(2-methylpropyl)amino]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 23140227
3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
3-[bis(2-hydroxyethyl)amino]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 23140293
2-N-[3-(1,1-difluoroethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide
CID 126825486
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 72862706
(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 97244489
1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide
CID 56583962

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide (CID 136585637) is (3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide is CC(F)(F)c1cccc(NC(=O)N2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)c1.
What is the InChIKey of (3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
The InChIKey is JWCSKNPOCULFMD-PHIMTYICSA-N. The full InChI is InChI=1S/C15H18F2N2O3S/c1-15(16,17)12-3-2-4-13(5-12)18-14(20)19-6-10-8-23(21,22)9-11(10)7-19/h2-5,10-11H,6-9H2,1H3,(H,18,20)/t10-,11+.
What are the key properties of (3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
(3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide has a molecular weight of 344.38 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[3-(1,1-difluoroethyl)phenyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 136585637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).