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

C23H25N2O2S- — CID 18322116

IUPAC2-[5-[2-(2,2,7-triethyl-3,4-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
SMILESCCc1cc2c(cc1C#Cc1cnc(CC(=O)[O-])cn1)CCC(CC)(CC)S2
InChIInChI=1S/C23H26N2O2S/c1-4-16-12-21-18(9-10-23(5-2,6-3)28-21)11-17(16)7-8-19-14-25-20(15-24-19)13-22(26)27/h11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,26,27)/p-1
InChIKeyGVODHZRCMFKICZ-UHFFFAOYSA-M
MW393.53 g/mol
LogP3.33
Rot. Bonds5

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

2-[5-[2-(2,2,7-triethyl-3,4-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate (PubChem CID 18322116) has the molecular formula C23H25N2O2S- and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[5-[2-(2,2,7-triethyl-3,4-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate.

Molecular Properties

Compound Name2-[5-[2-(2,2,7-triethyl-3,4-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
PubChem CID18322116
Molecular FormulaC23H25N2O2S-
Molecular Weight393.53 g/mol
Exact Mass393.16
IUPAC Name2-[5-[2-(2,2,7-triethyl-3,4-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
SMILESCCc1cc2c(cc1C#Cc1cnc(CC(=O)[O-])cn1)CCC(CC)(CC)S2
InChIInChI=1S/C23H26N2O2S/c1-4-16-12-21-18(9-10-23(5-2,6-3)28-21)11-17(16)7-8-19-14-25-20(15-24-19)13-22(26)27/h11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,26,27)/p-1
InChIKeyGVODHZRCMFKICZ-UHFFFAOYSA-M
XLogP3.33
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[2-(2,2,7-triethyl-3,4-dihydrothiochromen-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-(2,2,7-triethyl-3,4-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
The IUPAC name of 2-[5-[2-(2,2,7-triethyl-3,4-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate (CID 18322116) is 2-[5-[2-(2,2,7-triethyl-3,4-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate.
What is the SMILES notation for 2-[5-[2-(2,2,7-triethyl-3,4-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
The canonical SMILES for 2-[5-[2-(2,2,7-triethyl-3,4-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate is CCc1cc2c(cc1C#Cc1cnc(CC(=O)[O-])cn1)CCC(CC)(CC)S2.
What is the InChIKey of 2-[5-[2-(2,2,7-triethyl-3,4-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
The InChIKey is GVODHZRCMFKICZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26N2O2S/c1-4-16-12-21-18(9-10-23(5-2,6-3)28-21)11-17(16)7-8-19-14-25-20(15-24-19)13-22(26)27/h11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,26,27)/p-1.
What are the key properties of 2-[5-[2-(2,2,7-triethyl-3,4-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
2-[5-[2-(2,2,7-triethyl-3,4-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate has a molecular weight of 393.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,2,7-triethyl-3,4-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate is sourced from PubChem (CID 18322116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).