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

C16H20ClN3O4S2 — CID 40899334

IUPAC2-[[(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
SMILESCOc1ccc(Cl)cc1N1C(SCC(=O)N(C)C)=N[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H20ClN3O4S2/c1-19(2)15(21)7-25-16-18-11-8-26(22,23)9-13(11)20(16)12-6-10(17)4-5-14(12)24-3/h4-6,11,13H,7-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyJBWWPTOTSWANKP-DGCLKSJQSA-N
MW417.94 g/mol
LogP1.51
Rot. Bonds4

About 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

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 (PubChem CID 40899334) has the molecular formula C16H20ClN3O4S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID40899334
Molecular FormulaC16H20ClN3O4S2
Molecular Weight417.94 g/mol
Exact Mass417.06
IUPAC Name2-[[(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
SMILESCOc1ccc(Cl)cc1N1C(SCC(=O)N(C)C)=N[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H20ClN3O4S2/c1-19(2)15(21)7-25-16-18-11-8-26(22,23)9-13(11)20(16)12-6-10(17)4-5-14(12)24-3/h4-6,11,13H,7-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyJBWWPTOTSWANKP-DGCLKSJQSA-N
XLogP1.51
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 39883470
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
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-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839213
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,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883732
(3aS,6aR)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883777
(3aS,6aS)-3-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41008854
2-[[(3aS,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883561

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cl)cc1N1C(SCC(=O)N(C)C)=N[C@@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is JBWWPTOTSWANKP-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H20ClN3O4S2/c1-19(2)15(21)7-25-16-18-11-8-26(22,23)9-13(11)20(16)12-6-10(17)4-5-14(12)24-3/h4-6,11,13H,7-9H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 417.94 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40899334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).