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

C22H25N3O3S2 — CID 39883643

IUPAC2-[[(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
SMILESCc1ccc(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C22H25N3O3S2/c1-14-7-9-17(10-8-14)25-20-13-30(27,28)12-19(20)24-22(25)29-11-21(26)23-18-6-4-5-15(2)16(18)3/h4-10,19-20H,11-13H2,1-3H3,(H,23,26)/t19-,20-/m1/s1
InChIKeyHLBZKIHWIAHPLQ-WOJBJXKFSA-N
MW443.59 g/mol
LogP3.33
Rot. Bonds4

About 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

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 (PubChem CID 39883643) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID39883643
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name2-[[(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
SMILESCc1ccc(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C22H25N3O3S2/c1-14-7-9-17(10-8-14)25-20-13-30(27,28)12-19(20)24-22(25)29-11-21(26)23-18-6-4-5-15(2)16(18)3/h4-10,19-20H,11-13H2,1-3H3,(H,23,26)/t19-,20-/m1/s1
InChIKeyHLBZKIHWIAHPLQ-WOJBJXKFSA-N
XLogP3.33
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 39883699
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
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-[[(3aR,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 39883381
N-(3-chloro-2-methylphenyl)-2-[[3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetamide
CID 43839400
2-[[(3aS,6aR)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 39883356
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-[[(3aS,6aS)-3-(2,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883591
(3aS,6aR)-2-ethylsulfanyl-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883132
2-[[(3aR,6aR)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883550
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1.
What is the InChIKey of 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?
The InChIKey is HLBZKIHWIAHPLQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-14-7-9-17(10-8-14)25-20-13-30(27,28)12-19(20)24-22(25)29-11-21(26)23-18-6-4-5-15(2)16(18)3/h4-10,19-20H,11-13H2,1-3H3,(H,23,26)/t19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 443.59 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 39883643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).