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

C21H22ClN3O3S2 — CID 39883699

IUPAC2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C21H22ClN3O3S2/c1-13-6-8-15(9-7-13)25-19-12-30(27,28)11-18(19)24-21(25)29-10-20(26)23-17-5-3-4-16(22)14(17)2/h3-9,18-19H,10-12H2,1-2H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyGDJWPUGWNHXIOY-RTBURBONSA-N
MW464.01 g/mol
LogP3.67
Rot. Bonds4

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

2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 39883699) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
PubChem CID39883699
Molecular FormulaC21H22ClN3O3S2
Molecular Weight464.01 g/mol
Exact Mass463.08
IUPAC Name2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C21H22ClN3O3S2/c1-13-6-8-15(9-7-13)25-19-12-30(27,28)11-18(19)24-21(25)29-10-20(26)23-17-5-3-4-16(22)14(17)2/h3-9,18-19H,10-12H2,1-2H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyGDJWPUGWNHXIOY-RTBURBONSA-N
XLogP3.67
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 39883643
2-[[(3aR,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 39883381
2-[[(3aS,6aR)-3-(3,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 39883652
N-(2,5-dimethylphenyl)-2-[(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl)sulfanyl]acetamide
CID 43839351
2-[[(3aR,6aR)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883570
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-[[(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-(2-ethylphenyl)acetamide
CID 94855338
2-[[(3aS,6aS)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 94855347
2-[[(3aS,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 39742056
2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839244

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (CID 39883699) is 2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is Cc1ccc(N2C(SCC(=O)Nc3cccc(Cl)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1.
What is the InChIKey of 2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The InChIKey is GDJWPUGWNHXIOY-RTBURBONSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c1-13-6-8-15(9-7-13)25-19-12-30(27,28)11-18(19)24-21(25)29-10-20(26)23-17-5-3-4-16(22)14(17)2/h3-9,18-19H,10-12H2,1-2H3,(H,23,26)/t18-,19-/m1/s1.
What are the key properties of 2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
2-[[(3aS,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 464.01 g/mol, XLogP of 3.67, 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-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 39883699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).