2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide

C20H20BrN3O4S2 — CID 39883515

IUPAC2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCOc1ccccc1N1C(SCC(=O)Nc2ccc(Br)cc2)=N[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C20H20BrN3O4S2/c1-28-18-5-3-2-4-16(18)24-17-12-30(26,27)11-15(17)23-20(24)29-10-19(25)22-14-8-6-13(21)7-9-14/h2-9,15,17H,10-12H2,1H3,(H,22,25)/t15-,17-/m1/s1
InChIKeyXNGNZRZOJHRAKY-NVXWUHKLSA-N
MW510.44 g/mol
LogP3.17
Rot. Bonds5

About 2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide

2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 39883515) has the molecular formula C20H20BrN3O4S2 and a molecular weight of 510.44 g/mol. Its IUPAC name is 2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID39883515
Molecular FormulaC20H20BrN3O4S2
Molecular Weight510.44 g/mol
Exact Mass509.01
IUPAC Name2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCOc1ccccc1N1C(SCC(=O)Nc2ccc(Br)cc2)=N[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C20H20BrN3O4S2/c1-28-18-5-3-2-4-16(18)24-17-12-30(26,27)11-15(17)23-20(24)29-10-19(25)22-14-8-6-13(21)7-9-14/h2-9,15,17H,10-12H2,1H3,(H,22,25)/t15-,17-/m1/s1
InChIKeyXNGNZRZOJHRAKY-NVXWUHKLSA-N
XLogP3.17
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide with MolForge

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839536
2-[[(3aR,6aS)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 39883528
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
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-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 39883523
2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839213
2-[[(3aR,6aR)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 39883542
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-(4-bromophenyl)acetamide
CID 94855366
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
(3aS,6aR)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883777
2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 43839318
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-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide (CID 39883515) is 2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide is COc1ccccc1N1C(SCC(=O)Nc2ccc(Br)cc2)=N[C@@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is XNGNZRZOJHRAKY-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H20BrN3O4S2/c1-28-18-5-3-2-4-16(18)24-17-12-30(26,27)11-15(17)23-20(24)29-10-19(25)22-14-8-6-13(21)7-9-14/h2-9,15,17H,10-12H2,1H3,(H,22,25)/t15-,17-/m1/s1.
What are the key properties of 2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 510.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 39883515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).