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

C15H18FN3O3S2 — CID 40900857

IUPAC2-[[(3aR,6aR)-3-(4-fluorophenyl)-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)cc1
InChIInChI=1S/C15H18FN3O3S2/c1-18(2)14(20)7-23-15-17-12-8-24(21,22)9-13(12)19(15)11-5-3-10(16)4-6-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyXKEBOOGSTGQKKM-STQMWFEESA-N
MW371.46 g/mol
LogP0.99
Rot. Bonds3

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

2-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 40900857) has the molecular formula C15H18FN3O3S2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID40900857
Molecular FormulaC15H18FN3O3S2
Molecular Weight371.46 g/mol
Exact Mass371.08
IUPAC Name2-[[(3aR,6aR)-3-(4-fluorophenyl)-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)cc1
InChIInChI=1S/C15H18FN3O3S2/c1-18(2)14(20)7-23-15-17-12-8-24(21,22)9-13(12)19(15)11-5-3-10(16)4-6-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyXKEBOOGSTGQKKM-STQMWFEESA-N
XLogP0.99
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide (CID 40900857) is 2-[[(3aR,6aR)-3-(4-fluorophenyl)-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-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3aR,6aR)-3-(4-fluorophenyl)-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)cc1.
What is the InChIKey of 2-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is XKEBOOGSTGQKKM-STQMWFEESA-N. The full InChI is InChI=1S/C15H18FN3O3S2/c1-18(2)14(20)7-23-15-17-12-8-24(21,22)9-13(12)19(15)11-5-3-10(16)4-6-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 2-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 371.46 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 40900857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).