2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

C16H18N4O3S2 — CID 58904819

IUPAC2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCN(C)C(=O)SCCOC(=O)CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C16H18N4O3S2/c1-20(2)16(22)24-10-9-23-14(21)11-25-15-18-8-6-13(19-15)12-5-3-4-7-17-12/h3-8H,9-11H2,1-2H3
InChIKeyJDLNVYYBUUUNOE-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.59
Rot. Bonds7

About 2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 58904819) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID58904819
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCN(C)C(=O)SCCOC(=O)CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C16H18N4O3S2/c1-20(2)16(22)24-10-9-23-14(21)11-25-15-18-8-6-13(19-15)12-5-3-4-7-17-12/h3-8H,9-11H2,1-2H3
InChIKeyJDLNVYYBUUUNOE-UHFFFAOYSA-N
XLogP2.59
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905005
2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904917
3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904853
propan-2-yl 2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]oxypropanoate
CID 58904978
3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905046
2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904910
ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 142164815
2-[(4-tert-butylphenyl)carbamoylamino]ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904901
methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate
CID 58904810
(2-amino-4-methyl-5H-1,3-oxazol-4-yl)methyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904993
N-(4-chlorophenyl)-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 58905098
(2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904977

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of 2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (CID 58904819) is 2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for 2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for 2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is CN(C)C(=O)SCCOC(=O)CSc1nccc(-c2ccccn2)n1.
What is the InChIKey of 2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is JDLNVYYBUUUNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-20(2)16(22)24-10-9-23-14(21)11-25-15-18-8-6-13(19-15)12-5-3-4-7-17-12/h3-8H,9-11H2,1-2H3.
What are the key properties of 2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 378.48 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 58904819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).