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

C21H22ClN3O5S2 — CID 39883470

IUPAC2-[[(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
SMILESCOc1ccc(OC)c(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C21H22ClN3O5S2/c1-29-15-6-7-19(30-2)17(9-15)25-18-12-32(27,28)11-16(18)24-21(25)31-10-20(26)23-14-5-3-4-13(22)8-14/h3-9,16,18H,10-12H2,1-2H3,(H,23,26)/t16-,18-/m0/s1
InChIKeyYITCTEDUOMOCIY-WMZOPIPTSA-N
MW496.01 g/mol
LogP3.07
Rot. Bonds6

About 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

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 (PubChem CID 39883470) has the molecular formula C21H22ClN3O5S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID39883470
Molecular FormulaC21H22ClN3O5S2
Molecular Weight496.01 g/mol
Exact Mass495.07
IUPAC Name2-[[(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
SMILESCOc1ccc(OC)c(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C21H22ClN3O5S2/c1-29-15-6-7-19(30-2)17(9-15)25-18-12-32(27,28)11-16(18)24-21(25)31-10-20(26)23-14-5-3-4-13(22)8-14/h3-9,16,18H,10-12H2,1-2H3,(H,23,26)/t16-,18-/m0/s1
InChIKeyYITCTEDUOMOCIY-WMZOPIPTSA-N
XLogP3.07
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 39883491
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,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
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-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 39883542
(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
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
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
2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839213
benzyl 2-[[(3aS,6aS)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
CID 41008649

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(OC)c(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of 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?
The InChIKey is YITCTEDUOMOCIY-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H22ClN3O5S2/c1-29-15-6-7-19(30-2)17(9-15)25-18-12-32(27,28)11-16(18)24-21(25)31-10-20(26)23-14-5-3-4-13(22)8-14/h3-9,16,18H,10-12H2,1-2H3,(H,23,26)/t16-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.01 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 39883470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).