2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate

C21H21N2O2S- — CID 22903885

IUPAC2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
SMILESCC1(C)CC(C)(C)c2cc(C#Cc3cnc(CC(=O)[O-])cn3)ccc2S1
InChIInChI=1S/C21H22N2O2S/c1-20(2)13-21(3,4)26-18-8-6-14(9-17(18)20)5-7-15-11-23-16(12-22-15)10-19(24)25/h6,8-9,11-12H,10,13H2,1-4H3,(H,24,25)/p-1
InChIKeyKIFRDVJLPSYQTP-UHFFFAOYSA-M
MW365.48 g/mol
LogP2.72
Rot. Bonds2

About 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate

2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate (PubChem CID 22903885) has the molecular formula C21H21N2O2S- and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate.

Molecular Properties

Compound Name2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
PubChem CID22903885
Molecular FormulaC21H21N2O2S-
Molecular Weight365.48 g/mol
Exact Mass365.13
IUPAC Name2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
SMILESCC1(C)CC(C)(C)c2cc(C#Cc3cnc(CC(=O)[O-])cn3)ccc2S1
InChIInChI=1S/C21H22N2O2S/c1-20(2)13-21(3,4)26-18-8-6-14(9-17(18)20)5-7-15-11-23-16(12-22-15)10-19(24)25/h6,8-9,11-12H,10,13H2,1-4H3,(H,24,25)/p-1
InChIKeyKIFRDVJLPSYQTP-UHFFFAOYSA-M
XLogP2.72
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
The IUPAC name of 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate (CID 22903885) is 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate.
What is the SMILES notation for 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
The canonical SMILES for 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate is CC1(C)CC(C)(C)c2cc(C#Cc3cnc(CC(=O)[O-])cn3)ccc2S1.
What is the InChIKey of 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
The InChIKey is KIFRDVJLPSYQTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N2O2S/c1-20(2)13-21(3,4)26-18-8-6-14(9-17(18)20)5-7-15-11-23-16(12-22-15)10-19(24)25/h6,8-9,11-12H,10,13H2,1-4H3,(H,24,25)/p-1.
What are the key properties of 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate has a molecular weight of 365.48 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate is sourced from PubChem (CID 22903885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).