2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid

C22H24N2O2S — CID 18322093

IUPAC2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid
SMILESCCC1(CC)CCSc2cc(C)c(C#Cc3cnc(CC(=O)O)cn3)cc21
InChIInChI=1S/C22H24N2O2S/c1-4-22(5-2)8-9-27-20-10-15(3)16(11-19(20)22)6-7-17-13-24-18(14-23-17)12-21(25)26/h10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,25,26)
InChIKeyRETAZLUQYLBNFK-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.37
Rot. Bonds4

About 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid

2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid (PubChem CID 18322093) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid
PubChem CID18322093
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid
SMILESCCC1(CC)CCSc2cc(C)c(C#Cc3cnc(CC(=O)O)cn3)cc21
InChIInChI=1S/C22H24N2O2S/c1-4-22(5-2)8-9-27-20-10-15(3)16(11-19(20)22)6-7-17-13-24-18(14-23-17)12-21(25)26/h10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,25,26)
InChIKeyRETAZLUQYLBNFK-UHFFFAOYSA-N
XLogP4.37
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
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 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid (CID 18322093) is 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid is CCC1(CC)CCSc2cc(C)c(C#Cc3cnc(CC(=O)O)cn3)cc21.
What is the InChIKey of 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid?
The InChIKey is RETAZLUQYLBNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-4-22(5-2)8-9-27-20-10-15(3)16(11-19(20)22)6-7-17-13-24-18(14-23-17)12-21(25)26/h10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,25,26).
What are the key properties of 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid?
2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid has a molecular weight of 380.51 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid is sourced from PubChem (CID 18322093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).