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

C27H34N2O3S — CID 57310004

IUPACethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1ncc(C#Cc2cc3c(cc2SC)OCCC3(CC)CC)cn1
InChIInChI=1S/C27H34N2O3S/c1-5-27(6-2)14-15-32-23-17-24(33-4)21(16-22(23)27)13-12-20-18-28-25(29-19-20)10-8-9-11-26(30)31-7-3/h16-19H,5-11,14-15H2,1-4H3
InChIKeyPRBWNSIYGQTFRT-UHFFFAOYSA-N
MW466.65 g/mol
LogP5.71
Rot. Bonds9

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

ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (PubChem CID 57310004) has the molecular formula C27H34N2O3S and a molecular weight of 466.65 g/mol. Its IUPAC name is ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
PubChem CID57310004
Molecular FormulaC27H34N2O3S
Molecular Weight466.65 g/mol
Exact Mass466.23
IUPAC Nameethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1ncc(C#Cc2cc3c(cc2SC)OCCC3(CC)CC)cn1
InChIInChI=1S/C27H34N2O3S/c1-5-27(6-2)14-15-32-23-17-24(33-4)21(16-22(23)27)13-12-20-18-28-25(29-19-20)10-8-9-11-26(30)31-7-3/h16-19H,5-11,14-15H2,1-4H3
InChIKeyPRBWNSIYGQTFRT-UHFFFAOYSA-N
XLogP5.71
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
The IUPAC name of ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (CID 57310004) is ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is CCOC(=O)CCCCc1ncc(C#Cc2cc3c(cc2SC)OCCC3(CC)CC)cn1.
What is the InChIKey of ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
The InChIKey is PRBWNSIYGQTFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3S/c1-5-27(6-2)14-15-32-23-17-24(33-4)21(16-22(23)27)13-12-20-18-28-25(29-19-20)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-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?
ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate has a molecular weight of 466.65 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is sourced from PubChem (CID 57310004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).