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

C22H23N2O2S- — CID 18322092

IUPAC2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
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)/p-1
InChIKeyRETAZLUQYLBNFK-UHFFFAOYSA-M
MW379.51 g/mol
LogP3.03
Rot. Bonds4

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

2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate (PubChem CID 18322092) has the molecular formula C22H23N2O2S- and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate.

Molecular Properties

Compound Name2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
PubChem CID18322092
Molecular FormulaC22H23N2O2S-
Molecular Weight379.51 g/mol
Exact Mass379.15
IUPAC Name2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
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)/p-1
InChIKeyRETAZLUQYLBNFK-UHFFFAOYSA-M
XLogP3.03
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]acetate?
The IUPAC name of 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate (CID 18322092) is 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate.
What is the SMILES notation for 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
The canonical SMILES for 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate 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]acetate?
The InChIKey is RETAZLUQYLBNFK-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
2-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate has a molecular weight of 379.51 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]acetate is sourced from PubChem (CID 18322092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).