N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C16H16F3N3O3S3 — CID 46519074

IUPACN-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(C(F)(F)F)n1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H16F3N3O3S3/c17-16(18,19)13-3-5-20-15(21-13)27-9-14(23)22(8-12-2-1-6-26-12)11-4-7-28(24,25)10-11/h1-3,5-6,11H,4,7-10H2
InChIKeyPZPFLACHRZZZJF-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.86
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 46519074) has the molecular formula C16H16F3N3O3S3 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID46519074
Molecular FormulaC16H16F3N3O3S3
Molecular Weight451.52 g/mol
Exact Mass451.03
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(C(F)(F)F)n1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H16F3N3O3S3/c17-16(18,19)13-3-5-20-15(21-13)27-9-14(23)22(8-12-2-1-6-26-12)11-4-7-28(24,25)10-11/h1-3,5-6,11H,4,7-10H2
InChIKeyPZPFLACHRZZZJF-UHFFFAOYSA-N
XLogP2.86
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 31903894
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 42886301
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 46677242
2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
CID 2979749
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 46518661
N-(1,1-dioxothiolan-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 78807778
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
CID 40850586
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 41290713
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 7183268
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3719208
2-(2-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 46821915

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 46519074) is N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nccc(C(F)(F)F)n1)N(Cc1cccs1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is PZPFLACHRZZZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3S3/c17-16(18,19)13-3-5-20-15(21-13)27-9-14(23)22(8-12-2-1-6-26-12)11-4-7-28(24,25)10-11/h1-3,5-6,11H,4,7-10H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 451.52 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46519074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).