2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C18H14ClN3O2S — CID 130176368

IUPAC2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C#N)c2cc(Cl)cn12)C(=O)O
InChIInChI=1S/C18H14ClN3O2S/c1-18(2,17(23)24)25-16-5-6-21-9-13(16)14-4-3-11(8-20)15-7-12(19)10-22(14)15/h3-7,9-10H,1-2H3,(H,23,24)
InChIKeyCDBKGYNTSKLNGW-UHFFFAOYSA-N
MW371.85 g/mol
LogP4.48
Rot. Bonds4

About 2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 130176368) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID130176368
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C#N)c2cc(Cl)cn12)C(=O)O
InChIInChI=1S/C18H14ClN3O2S/c1-18(2,17(23)24)25-16-5-6-21-9-13(16)14-4-3-11(8-20)15-7-12(19)10-22(14)15/h3-7,9-10H,1-2H3,(H,23,24)
InChIKeyCDBKGYNTSKLNGW-UHFFFAOYSA-N
XLogP4.48
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 130176368) is 2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1-c1ccc(C#N)c2cc(Cl)cn12)C(=O)O.
What is the InChIKey of 2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is CDBKGYNTSKLNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-18(2,17(23)24)25-16-5-6-21-9-13(16)14-4-3-11(8-20)15-7-12(19)10-22(14)15/h3-7,9-10H,1-2H3,(H,23,24).
What are the key properties of 2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 371.85 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 130176368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).