(2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid

C14H11N3O2S — CID 753316

IUPAC(2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid
SMILESC[C@H](Sc1nc(-c2cccnc2)ccc1C#N)C(=O)O
InChIInChI=1S/C14H11N3O2S/c1-9(14(18)19)20-13-10(7-15)4-5-12(17-13)11-3-2-6-16-8-11/h2-6,8-9H,1H3,(H,18,19)/t9-/m0/s1
InChIKeyTTYVRSNZLYOFEC-VIFPVBQESA-N
MW285.33 g/mol
LogP2.58
Rot. Bonds4

About (2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid

(2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 753316) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is (2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID753316
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name(2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid
SMILESC[C@H](Sc1nc(-c2cccnc2)ccc1C#N)C(=O)O
InChIInChI=1S/C14H11N3O2S/c1-9(14(18)19)20-13-10(7-15)4-5-12(17-13)11-3-2-6-16-8-11/h2-6,8-9H,1H3,(H,18,19)/t9-/m0/s1
InChIKeyTTYVRSNZLYOFEC-VIFPVBQESA-N
XLogP2.58
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid with MolForge

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Related Compounds

2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 53269793
2-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-3-ylpyridine-3-carbonitrile
CID 3379314
2-hydrazinyl-6-pyridin-3-ylpyridine-3-carbonitrile
CID 62252115
6-phenyl-2-[(1S)-1-phenylethyl]sulfanylpyridine-3-carbonitrile
CID 2216887
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 23743382
2-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]propanoic acid
CID 107059255
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168613
2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoic acid
CID 5120722
2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
CID 105355130
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059695
2-ethylsulfanyl-6-phenylpyridine-3-carbonitrile
CID 791804
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 46265783

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid (CID 753316) is (2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid is C[C@H](Sc1nc(-c2cccnc2)ccc1C#N)C(=O)O.
What is the InChIKey of (2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is TTYVRSNZLYOFEC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-9(14(18)19)20-13-10(7-15)4-5-12(17-13)11-3-2-6-16-8-11/h2-6,8-9H,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid?
(2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 285.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 753316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).