2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide

C17H21N3O3S3 — CID 31903894

IUPAC2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cc(SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)nc(C)n1
InChIInChI=1S/C17H21N3O3S3/c1-12-8-16(19-13(2)18-12)25-10-17(21)20(9-15-4-3-6-24-15)14-5-7-26(22,23)11-14/h3-4,6,8,14H,5,7,9-11H2,1-2H3/t14-/m1/s1
InChIKeyCVNNBJYLNOGDDX-CQSZACIVSA-N
MW411.57 g/mol
LogP2.46
Rot. Bonds6

About 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide

2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 31903894) has the molecular formula C17H21N3O3S3 and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID31903894
Molecular FormulaC17H21N3O3S3
Molecular Weight411.57 g/mol
Exact Mass411.07
IUPAC Name2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cc(SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)nc(C)n1
InChIInChI=1S/C17H21N3O3S3/c1-12-8-16(19-13(2)18-12)25-10-17(21)20(9-15-4-3-6-24-15)14-5-7-26(22,23)11-14/h3-4,6,8,14H,5,7,9-11H2,1-2H3/t14-/m1/s1
InChIKeyCVNNBJYLNOGDDX-CQSZACIVSA-N
XLogP2.46
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 42886301
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 46519074
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 46677242
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)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 55384851
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 7183268
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 154775349
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 7123441
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 43030960
2-(2-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 46821915
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 40810630

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 31903894) is 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide is Cc1cc(SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)nc(C)n1.
What is the InChIKey of 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is CVNNBJYLNOGDDX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O3S3/c1-12-8-16(19-13(2)18-12)25-10-17(21)20(9-15-4-3-6-24-15)14-5-7-26(22,23)11-14/h3-4,6,8,14H,5,7,9-11H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 411.57 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 31903894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).