2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid

C15H15N3O3S — CID 91063047

IUPAC2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid
SMILESN#CC(C(=O)c1ccc(SCC(=O)O)nc1)C1=NCCCC1
InChIInChI=1S/C15H15N3O3S/c16-7-11(12-3-1-2-6-17-12)15(21)10-4-5-13(18-8-10)22-9-14(19)20/h4-5,8,11H,1-3,6,9H2,(H,19,20)
InChIKeySKVLUIALNBFENP-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.21
Rot. Bonds6

About 2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid

2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 91063047) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid
PubChem CID91063047
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid
SMILESN#CC(C(=O)c1ccc(SCC(=O)O)nc1)C1=NCCCC1
InChIInChI=1S/C15H15N3O3S/c16-7-11(12-3-1-2-6-17-12)15(21)10-4-5-13(18-8-10)22-9-14(19)20/h4-5,8,11H,1-3,6,9H2,(H,19,20)
InChIKeySKVLUIALNBFENP-UHFFFAOYSA-N
XLogP2.21
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid (CID 91063047) is 2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid is N#CC(C(=O)c1ccc(SCC(=O)O)nc1)C1=NCCCC1.
What is the InChIKey of 2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is SKVLUIALNBFENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c16-7-11(12-3-1-2-6-17-12)15(21)10-4-5-13(18-8-10)22-9-14(19)20/h4-5,8,11H,1-3,6,9H2,(H,19,20).
What are the key properties of 2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid?
2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 317.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 91063047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).