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

C23H27N3O3S2 — CID 39883356

IUPAC2-[[(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
SMILESCCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1
InChIInChI=1S/C23H27N3O3S2/c1-4-17-7-5-6-8-19(17)24-22(27)12-30-23-25-20-13-31(28,29)14-21(20)26(23)18-10-9-15(2)16(3)11-18/h5-11,20-21H,4,12-14H2,1-3H3,(H,24,27)/t20-,21+/m0/s1
InChIKeyCCORUALORCWPJW-LEWJYISDSA-N
MW457.62 g/mol
LogP3.58
Rot. Bonds5

About 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

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 (PubChem CID 39883356) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID39883356
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name2-[[(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
SMILESCCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1
InChIInChI=1S/C23H27N3O3S2/c1-4-17-7-5-6-8-19(17)24-22(27)12-30-23-25-20-13-31(28,29)14-21(20)26(23)18-10-9-15(2)16(3)11-18/h5-11,20-21H,4,12-14H2,1-3H3,(H,24,27)/t20-,21+/m0/s1
InChIKeyCCORUALORCWPJW-LEWJYISDSA-N
XLogP3.58
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 39742056
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
(3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884337
(3aS,6aS)-3-(3,4-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883108
2-[[(3aR,6aR)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 94855338
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-(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
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-(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-[[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1.
What is the InChIKey of 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?
The InChIKey is CCORUALORCWPJW-LEWJYISDSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-4-17-7-5-6-8-19(17)24-22(27)12-30-23-25-20-13-31(28,29)14-21(20)26(23)18-10-9-15(2)16(3)11-18/h5-11,20-21H,4,12-14H2,1-3H3,(H,24,27)/t20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.62 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 39883356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).