2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid

C17H11N3O2S — CID 67997085

IUPAC2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid
SMILESN#Cc1ccc(-c2ncncc2SCC(=O)O)c2ccccc12
InChIInChI=1S/C17H11N3O2S/c18-7-11-5-6-14(13-4-2-1-3-12(11)13)17-15(8-19-10-20-17)23-9-16(21)22/h1-6,8,10H,9H2,(H,21,22)
InChIKeyDQDWXDWDXDUJGZ-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.35
Rot. Bonds4

About 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid

2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid (PubChem CID 67997085) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid
PubChem CID67997085
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid
SMILESN#Cc1ccc(-c2ncncc2SCC(=O)O)c2ccccc12
InChIInChI=1S/C17H11N3O2S/c18-7-11-5-6-14(13-4-2-1-3-12(11)13)17-15(8-19-10-20-17)23-9-16(21)22/h1-6,8,10H,9H2,(H,21,22)
InChIKeyDQDWXDWDXDUJGZ-UHFFFAOYSA-N
XLogP3.35
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid (CID 67997085) is 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid is N#Cc1ccc(-c2ncncc2SCC(=O)O)c2ccccc12.
What is the InChIKey of 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid?
The InChIKey is DQDWXDWDXDUJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c18-7-11-5-6-14(13-4-2-1-3-12(11)13)17-15(8-19-10-20-17)23-9-16(21)22/h1-6,8,10H,9H2,(H,21,22).
What are the key properties of 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid?
2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid has a molecular weight of 321.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanonaphthalen-1-yl)pyrimidin-5-yl]sulfanylacetic acid is sourced from PubChem (CID 67997085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).