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

C26H32N2O2S — CID 18322086

IUPACethyl 5-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1ncc(C#Cc2ccc3c(c2)C(CC)(CC)CCS3)cn1
InChIInChI=1S/C26H32N2O2S/c1-4-26(5-2)15-16-31-23-14-13-20(17-22(23)26)11-12-21-18-27-24(28-19-21)9-7-8-10-25(29)30-6-3/h13-14,17-19H,4-10,15-16H2,1-3H3
InChIKeyYPOHKPCZKMALHF-UHFFFAOYSA-N
MW436.62 g/mol
LogP5.71
Rot. Bonds8

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

ethyl 5-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (PubChem CID 18322086) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is ethyl 5-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
PubChem CID18322086
Molecular FormulaC26H32N2O2S
Molecular Weight436.62 g/mol
Exact Mass436.22
IUPAC Nameethyl 5-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1ncc(C#Cc2ccc3c(c2)C(CC)(CC)CCS3)cn1
InChIInChI=1S/C26H32N2O2S/c1-4-26(5-2)15-16-31-23-14-13-20(17-22(23)26)11-12-21-18-27-24(28-19-21)9-7-8-10-25(29)30-6-3/h13-14,17-19H,4-10,15-16H2,1-3H3
InChIKeyYPOHKPCZKMALHF-UHFFFAOYSA-N
XLogP5.71
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 55.71
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-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
The IUPAC name of ethyl 5-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (CID 18322086) is ethyl 5-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is CCOC(=O)CCCCc1ncc(C#Cc2ccc3c(c2)C(CC)(CC)CCS3)cn1.
What is the InChIKey of ethyl 5-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
The InChIKey is YPOHKPCZKMALHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2S/c1-4-26(5-2)15-16-31-23-14-13-20(17-22(23)26)11-12-21-18-27-24(28-19-21)9-7-8-10-25(29)30-6-3/h13-14,17-19H,4-10,15-16H2,1-3H3.
What are the key properties of ethyl 5-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
ethyl 5-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate has a molecular weight of 436.62 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is sourced from PubChem (CID 18322086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).