ethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate

C25H30N2O2S — CID 18961744

IUPACethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1nccnc1C#Cc1cc2c(cc1C)SCCC2(C)C
InChIInChI=1S/C25H30N2O2S/c1-5-29-24(28)9-7-6-8-21-22(27-14-13-26-21)11-10-19-17-20-23(16-18(19)2)30-15-12-25(20,3)4/h13-14,16-17H,5-9,12,15H2,1-4H3
InChIKeyCDBLDHLNSUOKAL-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.23
Rot. Bonds6

About ethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate

ethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate (PubChem CID 18961744) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is ethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate
PubChem CID18961744
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Nameethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1nccnc1C#Cc1cc2c(cc1C)SCCC2(C)C
InChIInChI=1S/C25H30N2O2S/c1-5-29-24(28)9-7-6-8-21-22(27-14-13-26-21)11-10-19-17-20-23(16-18(19)2)30-15-12-25(20,3)4/h13-14,16-17H,5-9,12,15H2,1-4H3
InChIKeyCDBLDHLNSUOKAL-UHFFFAOYSA-N
XLogP5.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.23
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate?
The IUPAC name of ethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate (CID 18961744) is ethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate is CCOC(=O)CCCCc1nccnc1C#Cc1cc2c(cc1C)SCCC2(C)C.
What is the InChIKey of ethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate?
The InChIKey is CDBLDHLNSUOKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-5-29-24(28)9-7-6-8-21-22(27-14-13-26-21)11-10-19-17-20-23(16-18(19)2)30-15-12-25(20,3)4/h13-14,16-17H,5-9,12,15H2,1-4H3.
What are the key properties of ethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate?
ethyl 5-[3-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate has a molecular weight of 422.59 g/mol, XLogP of 5.23, 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-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate is sourced from PubChem (CID 18961744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).