6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid

C19H17NO3S — CID 66870720

IUPAC6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid
SMILESCC1(C)CC(O)Sc2ccc(C#Cc3ccc(C(=O)O)cn3)cc21
InChIInChI=1S/C19H17NO3S/c1-19(2)10-17(21)24-16-8-4-12(9-15(16)19)3-6-14-7-5-13(11-20-14)18(22)23/h4-5,7-9,11,17,21H,10H2,1-2H3,(H,22,23)
InChIKeyNJYZHNRSVDGEDX-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.27
Rot. Bonds1

About 6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid

6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid (PubChem CID 66870720) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid
PubChem CID66870720
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid
SMILESCC1(C)CC(O)Sc2ccc(C#Cc3ccc(C(=O)O)cn3)cc21
InChIInChI=1S/C19H17NO3S/c1-19(2)10-17(21)24-16-8-4-12(9-15(16)19)3-6-14-7-5-13(11-20-14)18(22)23/h4-5,7-9,11,17,21H,10H2,1-2H3,(H,22,23)
InChIKeyNJYZHNRSVDGEDX-UHFFFAOYSA-N
XLogP3.27
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid (CID 66870720) is 6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid is CC1(C)CC(O)Sc2ccc(C#Cc3ccc(C(=O)O)cn3)cc21.
What is the InChIKey of 6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid?
The InChIKey is NJYZHNRSVDGEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-19(2)10-17(21)24-16-8-4-12(9-15(16)19)3-6-14-7-5-13(11-20-14)18(22)23/h4-5,7-9,11,17,21H,10H2,1-2H3,(H,22,23).
What are the key properties of 6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid?
6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 3.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-hydroxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 66870720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).