ethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate

C25H30N2O2S — CID 67712003

IUPACethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
SMILESCCOC(=O)Cc1cnc(C#Cc2cc3c(cc2CC)SC(C)(C)CC3(C)C)cn1
InChIInChI=1S/C25H30N2O2S/c1-7-17-12-22-21(24(3,4)16-25(5,6)30-22)11-18(17)9-10-19-14-27-20(15-26-19)13-23(28)29-8-2/h11-12,14-15H,7-8,13,16H2,1-6H3
InChIKeyQUFJUYHFPQXSCR-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.10
Rot. Bonds4

About ethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate

ethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate (PubChem CID 67712003) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is ethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
PubChem CID67712003
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Nameethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
SMILESCCOC(=O)Cc1cnc(C#Cc2cc3c(cc2CC)SC(C)(C)CC3(C)C)cn1
InChIInChI=1S/C25H30N2O2S/c1-7-17-12-22-21(24(3,4)16-25(5,6)30-22)11-18(17)9-10-19-14-27-20(15-26-19)13-23(28)29-8-2/h11-12,14-15H,7-8,13,16H2,1-6H3
InChIKeyQUFJUYHFPQXSCR-UHFFFAOYSA-N
XLogP5.10
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.10
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 ethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate (CID 67712003) is ethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate is CCOC(=O)Cc1cnc(C#Cc2cc3c(cc2CC)SC(C)(C)CC3(C)C)cn1.
What is the InChIKey of ethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
The InChIKey is QUFJUYHFPQXSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-7-17-12-22-21(24(3,4)16-25(5,6)30-22)11-18(17)9-10-19-14-27-20(15-26-19)13-23(28)29-8-2/h11-12,14-15H,7-8,13,16H2,1-6H3.
What are the key properties of ethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
ethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate has a molecular weight of 422.59 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate is sourced from PubChem (CID 67712003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).