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

C14H13ClFN3O4S — CID 167683335

IUPAC2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid
SMILESCc1cc(=O)n(-c2nc(SC(C)C(=O)O)c(Cl)cc2F)c(=O)n1C
InChIInChI=1S/C14H13ClFN3O4S/c1-6-4-10(20)19(14(23)18(6)3)11-9(16)5-8(15)12(17-11)24-7(2)13(21)22/h4-5,7H,1-3H3,(H,21,22)
InChIKeyVVVXUAKMHBBPHW-UHFFFAOYSA-N
MW373.79 g/mol
LogP1.60
Rot. Bonds4

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

2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 167683335) has the molecular formula C14H13ClFN3O4S and a molecular weight of 373.79 g/mol. Its IUPAC name is 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID167683335
Molecular FormulaC14H13ClFN3O4S
Molecular Weight373.79 g/mol
Exact Mass373.03
IUPAC Name2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid
SMILESCc1cc(=O)n(-c2nc(SC(C)C(=O)O)c(Cl)cc2F)c(=O)n1C
InChIInChI=1S/C14H13ClFN3O4S/c1-6-4-10(20)19(14(23)18(6)3)11-9(16)5-8(15)12(17-11)24-7(2)13(21)22/h4-5,7H,1-3H3,(H,21,22)
InChIKeyVVVXUAKMHBBPHW-UHFFFAOYSA-N
XLogP1.60
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid (CID 167683335) is 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid is Cc1cc(=O)n(-c2nc(SC(C)C(=O)O)c(Cl)cc2F)c(=O)n1C.
What is the InChIKey of 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is VVVXUAKMHBBPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O4S/c1-6-4-10(20)19(14(23)18(6)3)11-9(16)5-8(15)12(17-11)24-7(2)13(21)22/h4-5,7H,1-3H3,(H,21,22).
What are the key properties of 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid?
2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 373.79 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 167683335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).