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

C23H27N3O3S2 — CID 39883591

IUPAC2-[[(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
SMILESCc1ccc(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1
InChIInChI=1S/C23H27N3O3S2/c1-14-6-8-20(17(4)9-14)26-21-13-31(28,29)12-19(21)25-23(26)30-11-22(27)24-18-10-15(2)5-7-16(18)3/h5-10,19,21H,11-13H2,1-4H3,(H,24,27)/t19-,21-/m1/s1
InChIKeyAFDHXOLLYNDEMD-TZIWHRDSSA-N
MW457.62 g/mol
LogP3.63
Rot. Bonds4

About 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

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 (PubChem CID 39883591) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID39883591
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name2-[[(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
SMILESCc1ccc(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1
InChIInChI=1S/C23H27N3O3S2/c1-14-6-8-20(17(4)9-14)26-21-13-31(28,29)12-19(21)25-23(26)30-11-22(27)24-18-10-15(2)5-7-16(18)3/h5-10,19,21H,11-13H2,1-4H3,(H,24,27)/t19-,21-/m1/s1
InChIKeyAFDHXOLLYNDEMD-TZIWHRDSSA-N
XLogP3.63
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1.
What is the InChIKey of 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?
The InChIKey is AFDHXOLLYNDEMD-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-14-6-8-20(17(4)9-14)26-21-13-31(28,29)12-19(21)25-23(26)30-11-22(27)24-18-10-15(2)5-7-16(18)3/h5-10,19,21H,11-13H2,1-4H3,(H,24,27)/t19-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 457.62 g/mol, XLogP of 3.63, 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-(2,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 39883591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).