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

C23H26N2O2S — CID 18322115

IUPAC2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
SMILESCCc1cc2c(cc1C#Cc1cnc(CC(=O)O)nc1)C(CC)(CC)CCS2
InChIInChI=1S/C23H26N2O2S/c1-4-17-12-20-19(23(5-2,6-3)9-10-28-20)11-18(17)8-7-16-14-24-21(25-15-16)13-22(26)27/h11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,26,27)
InChIKeyXPHRCJXEGSAJIV-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.62
Rot. Bonds5

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

2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid (PubChem CID 18322115) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
PubChem CID18322115
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
SMILESCCc1cc2c(cc1C#Cc1cnc(CC(=O)O)nc1)C(CC)(CC)CCS2
InChIInChI=1S/C23H26N2O2S/c1-4-17-12-20-19(23(5-2,6-3)9-10-28-20)11-18(17)8-7-16-14-24-21(25-15-16)13-22(26)27/h11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,26,27)
InChIKeyXPHRCJXEGSAJIV-UHFFFAOYSA-N
XLogP4.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid (CID 18322115) is 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid is CCc1cc2c(cc1C#Cc1cnc(CC(=O)O)nc1)C(CC)(CC)CCS2.
What is the InChIKey of 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The InChIKey is XPHRCJXEGSAJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-4-17-12-20-19(23(5-2,6-3)9-10-28-20)11-18(17)8-7-16-14-24-21(25-15-16)13-22(26)27/h11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,26,27).
What are the key properties of 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid has a molecular weight of 394.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 18322115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).