2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide

C22H25N3O3S3 — CID 46677242

IUPAC2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(-n2ccnc2SCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C22H25N3O3S3/c1-16-5-6-20(17(2)12-16)24-9-8-23-22(24)30-14-21(26)25(13-19-4-3-10-29-19)18-7-11-31(27,28)15-18/h3-6,8-10,12,18H,7,11,13-15H2,1-2H3
InChIKeyIOBCBACOENUYBZ-UHFFFAOYSA-N
MW475.66 g/mol
LogP3.86
Rot. Bonds7

About 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide

2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 46677242) has the molecular formula C22H25N3O3S3 and a molecular weight of 475.66 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID46677242
Molecular FormulaC22H25N3O3S3
Molecular Weight475.66 g/mol
Exact Mass475.11
IUPAC Name2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(-n2ccnc2SCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C22H25N3O3S3/c1-16-5-6-20(17(2)12-16)24-9-8-23-22(24)30-14-21(26)25(13-19-4-3-10-29-19)18-7-11-31(27,28)15-18/h3-6,8-10,12,18H,7,11,13-15H2,1-2H3
InChIKeyIOBCBACOENUYBZ-UHFFFAOYSA-N
XLogP3.86
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 24580295
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 55384851
2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 31903894
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 41290713
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 46519074
N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24671505
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 74626517
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 154775349
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 7183268
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 42886301
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 7123441
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40664534

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 46677242) is 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide is Cc1ccc(-n2ccnc2SCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is IOBCBACOENUYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S3/c1-16-5-6-20(17(2)12-16)24-9-8-23-22(24)30-14-21(26)25(13-19-4-3-10-29-19)18-7-11-31(27,28)15-18/h3-6,8-10,12,18H,7,11,13-15H2,1-2H3.
What are the key properties of 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 475.66 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 46677242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).