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

C24H28N2O2S — CID 23222802

IUPAC[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate
SMILESCCCC(=O)Oc1cnc(C#Cc2cc3c(cc2C)SCCC3(CC)CC)cn1
InChIInChI=1S/C24H28N2O2S/c1-5-8-23(27)28-22-16-25-19(15-26-22)10-9-18-14-20-21(13-17(18)4)29-12-11-24(20,6-2)7-3/h13-16H,5-8,11-12H2,1-4H3
InChIKeyNSZFTGARPLOHNI-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.44
Rot. Bonds5

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

[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate (PubChem CID 23222802) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is [5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate.

Molecular Properties

Compound Name[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate
PubChem CID23222802
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate
SMILESCCCC(=O)Oc1cnc(C#Cc2cc3c(cc2C)SCCC3(CC)CC)cn1
InChIInChI=1S/C24H28N2O2S/c1-5-8-23(27)28-22-16-25-19(15-26-22)10-9-18-14-20-21(13-17(18)4)29-12-11-24(20,6-2)7-3/h13-16H,5-8,11-12H2,1-4H3
InChIKeyNSZFTGARPLOHNI-UHFFFAOYSA-N
XLogP5.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.44
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 [5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate?
The IUPAC name of [5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate (CID 23222802) is [5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate.
What is the SMILES notation for [5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate?
The canonical SMILES for [5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate is CCCC(=O)Oc1cnc(C#Cc2cc3c(cc2C)SCCC3(CC)CC)cn1.
What is the InChIKey of [5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate?
The InChIKey is NSZFTGARPLOHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-5-8-23(27)28-22-16-25-19(15-26-22)10-9-18-14-20-21(13-17(18)4)29-12-11-24(20,6-2)7-3/h13-16H,5-8,11-12H2,1-4H3.
What are the key properties of [5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate?
[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate has a molecular weight of 408.57 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate is sourced from PubChem (CID 23222802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).