2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid

C27H34N2O2S — CID 18322095

IUPAC2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
SMILESCCCCCCc1cc2c(cc1C#Cc1cnc(CC(=O)O)nc1)C(CC)(CC)CCS2
InChIInChI=1S/C27H34N2O2S/c1-4-7-8-9-10-21-16-24-23(27(5-2,6-3)13-14-32-24)15-22(21)12-11-20-18-28-25(29-19-20)17-26(30)31/h15-16,18-19H,4-10,13-14,17H2,1-3H3,(H,30,31)
InChIKeyRPGKQXSTBUIVOR-UHFFFAOYSA-N
MW450.65 g/mol
LogP6.18
Rot. Bonds9

About 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid

2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid (PubChem CID 18322095) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
PubChem CID18322095
Molecular FormulaC27H34N2O2S
Molecular Weight450.65 g/mol
Exact Mass450.23
IUPAC Name2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
SMILESCCCCCCc1cc2c(cc1C#Cc1cnc(CC(=O)O)nc1)C(CC)(CC)CCS2
InChIInChI=1S/C27H34N2O2S/c1-4-7-8-9-10-21-16-24-23(27(5-2,6-3)13-14-32-24)15-22(21)12-11-20-18-28-25(29-19-20)17-26(30)31/h15-16,18-19H,4-10,13-14,17H2,1-3H3,(H,30,31)
InChIKeyRPGKQXSTBUIVOR-UHFFFAOYSA-N
XLogP6.18
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid (CID 18322095) is 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid is CCCCCCc1cc2c(cc1C#Cc1cnc(CC(=O)O)nc1)C(CC)(CC)CCS2.
What is the InChIKey of 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The InChIKey is RPGKQXSTBUIVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2S/c1-4-7-8-9-10-21-16-24-23(27(5-2,6-3)13-14-32-24)15-22(21)12-11-20-18-28-25(29-19-20)17-26(30)31/h15-16,18-19H,4-10,13-14,17H2,1-3H3,(H,30,31).
What are the key properties of 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid has a molecular weight of 450.65 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 18322095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).