ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate

C24H28N2O2S — CID 18961783

IUPACethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1nccnc1C#Cc1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C24H28N2O2S/c1-4-28-23(27)8-6-5-7-20-21(26-15-14-25-20)11-9-18-10-12-22-19(17-18)24(2,3)13-16-29-22/h10,12,14-15,17H,4-8,13,16H2,1-3H3
InChIKeyREZMVEYGGDLNLD-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.93
Rot. Bonds6

About ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate

ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate (PubChem CID 18961783) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate
PubChem CID18961783
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Nameethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1nccnc1C#Cc1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C24H28N2O2S/c1-4-28-23(27)8-6-5-7-20-21(26-15-14-25-20)11-9-18-10-12-22-19(17-18)24(2,3)13-16-29-22/h10,12,14-15,17H,4-8,13,16H2,1-3H3
InChIKeyREZMVEYGGDLNLD-UHFFFAOYSA-N
XLogP4.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate 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 ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate?
The IUPAC name of ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate (CID 18961783) is ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate is CCOC(=O)CCCCc1nccnc1C#Cc1ccc2c(c1)C(C)(C)CCS2.
What is the InChIKey of ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate?
The InChIKey is REZMVEYGGDLNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-4-28-23(27)8-6-5-7-20-21(26-15-14-25-20)11-9-18-10-12-22-19(17-18)24(2,3)13-16-29-22/h10,12,14-15,17H,4-8,13,16H2,1-3H3.
What are the key properties of ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate?
ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate has a molecular weight of 408.57 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate is sourced from PubChem (CID 18961783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).