ethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate

C27H34N2O2S — CID 18322071

IUPACethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1ncc(C#Cc2cc3c(cc2C)SCCC3(CC)CC)cn1
InChIInChI=1S/C27H34N2O2S/c1-5-27(6-2)14-15-32-24-16-20(4)22(17-23(24)27)13-12-21-18-28-25(29-19-21)10-8-9-11-26(30)31-7-3/h16-19H,5-11,14-15H2,1-4H3
InChIKeyGYFHKYOFHLDYBP-UHFFFAOYSA-N
MW450.65 g/mol
LogP6.01
Rot. Bonds8

About ethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate

ethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (PubChem CID 18322071) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is ethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
PubChem CID18322071
Molecular FormulaC27H34N2O2S
Molecular Weight450.65 g/mol
Exact Mass450.23
IUPAC Nameethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1ncc(C#Cc2cc3c(cc2C)SCCC3(CC)CC)cn1
InChIInChI=1S/C27H34N2O2S/c1-5-27(6-2)14-15-32-24-16-20(4)22(17-23(24)27)13-12-21-18-28-25(29-19-21)10-8-9-11-26(30)31-7-3/h16-19H,5-11,14-15H2,1-4H3
InChIKeyGYFHKYOFHLDYBP-UHFFFAOYSA-N
XLogP6.01
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 56.01
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-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
The IUPAC name of ethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (CID 18322071) is ethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is CCOC(=O)CCCCc1ncc(C#Cc2cc3c(cc2C)SCCC3(CC)CC)cn1.
What is the InChIKey of ethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
The InChIKey is GYFHKYOFHLDYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2S/c1-5-27(6-2)14-15-32-24-16-20(4)22(17-23(24)27)13-12-21-18-28-25(29-19-21)10-8-9-11-26(30)31-7-3/h16-19H,5-11,14-15H2,1-4H3.
What are the key properties of ethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
ethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate has a molecular weight of 450.65 g/mol, XLogP of 6.01, 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-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is sourced from PubChem (CID 18322071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).