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

C21H22N2O2S — CID 18961786

IUPACethyl 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
SMILESCCOC(=O)Cc1cncc(C#Cc2ccc3c(c2)C(C)(C)CCS3)n1
InChIInChI=1S/C21H22N2O2S/c1-4-25-20(24)12-17-14-22-13-16(23-17)7-5-15-6-8-19-18(11-15)21(2,3)9-10-26-19/h6,8,11,13-14H,4,9-10,12H2,1-3H3
InChIKeyABNRPLXDSNNLSH-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.76
Rot. Bonds3

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

ethyl 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate (PubChem CID 18961786) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is ethyl 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
PubChem CID18961786
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Nameethyl 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
SMILESCCOC(=O)Cc1cncc(C#Cc2ccc3c(c2)C(C)(C)CCS3)n1
InChIInChI=1S/C21H22N2O2S/c1-4-25-20(24)12-17-14-22-13-16(23-17)7-5-15-6-8-19-18(11-15)21(2,3)9-10-26-19/h6,8,11,13-14H,4,9-10,12H2,1-3H3
InChIKeyABNRPLXDSNNLSH-UHFFFAOYSA-N
XLogP3.76
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.76
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-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate (CID 18961786) is ethyl 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate is CCOC(=O)Cc1cncc(C#Cc2ccc3c(c2)C(C)(C)CCS3)n1.
What is the InChIKey of ethyl 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
The InChIKey is ABNRPLXDSNNLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-4-25-20(24)12-17-14-22-13-16(23-17)7-5-15-6-8-19-18(11-15)21(2,3)9-10-26-19/h6,8,11,13-14H,4,9-10,12H2,1-3H3.
What are the key properties of ethyl 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate?
ethyl 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate has a molecular weight of 366.49 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate is sourced from PubChem (CID 18961786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).