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

C21H22FN3O3S2 — CID 39883429

IUPAC2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F
InChIInChI=1S/C21H22FN3O3S2/c1-13-6-5-7-14(2)20(13)24-19(26)10-29-21-23-16-11-30(27,28)12-18(16)25(21)17-9-4-3-8-15(17)22/h3-9,16,18H,10-12H2,1-2H3,(H,24,26)/t16-,18+/m1/s1
InChIKeyDUXIWAVSBOMODZ-AEFFLSMTSA-N
MW447.56 g/mol
LogP3.16
Rot. Bonds4

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

2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 39883429) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID39883429
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F
InChIInChI=1S/C21H22FN3O3S2/c1-13-6-5-7-14(2)20(13)24-19(26)10-29-21-23-16-11-30(27,28)12-18(16)25(21)17-9-4-3-8-15(17)22/h3-9,16,18H,10-12H2,1-2H3,(H,24,26)/t16-,18+/m1/s1
InChIKeyDUXIWAVSBOMODZ-AEFFLSMTSA-N
XLogP3.16
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 43839301
N-(2,6-dimethylphenyl)-2-[[3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetamide
CID 43839312
2-[[(3aS,6aS)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 94855347
2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 39883643
2-[[(3aR,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883552
2-[[(3aR,6aR)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883570
2-[[(3aR,6aR)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 39883366
2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 43839318
N-(2,5-dimethylphenyl)-2-[(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl)sulfanyl]acetamide
CID 43839351
2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 39883515
2-[[(3aS,6aR)-3-(3,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 39883652
2-[[(3aR,6aS)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 39883528

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 39883429) is 2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F.
What is the InChIKey of 2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is DUXIWAVSBOMODZ-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-13-6-5-7-14(2)20(13)24-19(26)10-29-21-23-16-11-30(27,28)12-18(16)25(21)17-9-4-3-8-15(17)22/h3-9,16,18H,10-12H2,1-2H3,(H,24,26)/t16-,18+/m1/s1.
What are the key properties of 2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 447.56 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 39883429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).