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

C16H20ClN3O3S2 — CID 41063237

IUPAC2-[[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-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]2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O3S2/c1-19(2)15(21)8-24-16-18-13-9-25(22,23)10-14(13)20(16)7-11-3-5-12(17)6-4-11/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyRIIWWDUXHWMGLF-KGLIPLIRSA-N
MW401.94 g/mol
LogP1.50
Rot. Bonds4

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

2-[[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 41063237) has the molecular formula C16H20ClN3O3S2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID41063237
Molecular FormulaC16H20ClN3O3S2
Molecular Weight401.94 g/mol
Exact Mass401.06
IUPAC Name2-[[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-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]2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O3S2/c1-19(2)15(21)8-24-16-18-13-9-25(22,23)10-14(13)20(16)7-11-3-5-12(17)6-4-11/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyRIIWWDUXHWMGLF-KGLIPLIRSA-N
XLogP1.50
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742148
2-[[(3aS,6aS)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 41026657
(3aR,6aS)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742125
(3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742123
2-[[(3aS,6aS)-3-(5-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 40899334
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
2-[[(3aS,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 40899447
2-[[(3aS,6aR)-3-(2,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 41064221
2-[[(3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 41026865
(3aR,6aR)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883039
(3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41091111
(3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883017

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide (CID 41063237) is 2-[[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-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,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-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]2N1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is RIIWWDUXHWMGLF-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20ClN3O3S2/c1-19(2)15(21)8-24-16-18-13-9-25(22,23)10-14(13)20(16)7-11-3-5-12(17)6-4-11/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 2-[[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 401.94 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 41063237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).