ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate

C16H17ClFN3O4S — CID 167670102

IUPACethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H17ClFN3O4S/c1-5-25-15(23)9(3)26-14-10(17)7-11(18)13(19-14)21-12(22)6-8(2)20(4)16(21)24/h6-7,9H,5H2,1-4H3
InChIKeyTYZXSSNBIFTBBE-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.08
Rot. Bonds5

About ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate

ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate (PubChem CID 167670102) has the molecular formula C16H17ClFN3O4S and a molecular weight of 401.85 g/mol. Its IUPAC name is ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate
PubChem CID167670102
Molecular FormulaC16H17ClFN3O4S
Molecular Weight401.85 g/mol
Exact Mass401.06
IUPAC Nameethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H17ClFN3O4S/c1-5-25-15(23)9(3)26-14-10(17)7-11(18)13(19-14)21-12(22)6-8(2)20(4)16(21)24/h6-7,9H,5H2,1-4H3
InChIKeyTYZXSSNBIFTBBE-UHFFFAOYSA-N
XLogP2.08
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate with MolForge

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Related Compounds

Ethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate
CID 155591749
2-[[3-Chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoic acid
CID 155591750
Methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate
CID 155591751
2-[[3-Chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid
CID 167683335
Methyl 3-[2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoylamino]propanoate
CID 167689254

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate (CID 167670102) is ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is TYZXSSNBIFTBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O4S/c1-5-25-15(23)9(3)26-14-10(17)7-11(18)13(19-14)21-12(22)6-8(2)20(4)16(21)24/h6-7,9H,5H2,1-4H3.
What are the key properties of ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate?
ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 401.85 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 167670102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).