2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide

C15H17F2N3O3S2 — CID 40899447

IUPAC2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F
InChIInChI=1S/C15H17F2N3O3S2/c1-19(2)14(21)6-24-15-18-11-7-25(22,23)8-13(11)20(15)12-4-3-9(16)5-10(12)17/h3-5,11,13H,6-8H2,1-2H3/t11-,13+/m0/s1
InChIKeyFSDRYXQUIDZWMZ-WCQYABFASA-N
MW389.45 g/mol
LogP1.13
Rot. Bonds3

About 2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide

2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 40899447) has the molecular formula C15H17F2N3O3S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID40899447
Molecular FormulaC15H17F2N3O3S2
Molecular Weight389.45 g/mol
Exact Mass389.07
IUPAC Name2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F
InChIInChI=1S/C15H17F2N3O3S2/c1-19(2)14(21)6-24-15-18-11-7-25(22,23)8-13(11)20(15)12-4-3-9(16)5-10(12)17/h3-5,11,13H,6-8H2,1-2H3/t11-,13+/m0/s1
InChIKeyFSDRYXQUIDZWMZ-WCQYABFASA-N
XLogP1.13
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide (CID 40899447) is 2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide is CN(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F.
What is the InChIKey of 2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is FSDRYXQUIDZWMZ-WCQYABFASA-N. The full InChI is InChI=1S/C15H17F2N3O3S2/c1-19(2)14(21)6-24-15-18-11-7-25(22,23)8-13(11)20(15)12-4-3-9(16)5-10(12)17/h3-5,11,13H,6-8H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of 2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 389.45 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 40899447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).