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

C21H22N2O2S — CID 18322097

IUPAC2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
SMILESCCC1(CC)CCSc2ccc(C#Cc3cnc(CC(=O)O)nc3)cc21
InChIInChI=1S/C21H22N2O2S/c1-3-21(4-2)9-10-26-18-8-7-15(11-17(18)21)5-6-16-13-22-19(23-14-16)12-20(24)25/h7-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,24,25)
InChIKeyATQVPRFQNRUXAD-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.06
Rot. Bonds4

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

2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid (PubChem CID 18322097) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
PubChem CID18322097
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
SMILESCCC1(CC)CCSc2ccc(C#Cc3cnc(CC(=O)O)nc3)cc21
InChIInChI=1S/C21H22N2O2S/c1-3-21(4-2)9-10-26-18-8-7-15(11-17(18)21)5-6-16-13-22-19(23-14-16)12-20(24)25/h7-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,24,25)
InChIKeyATQVPRFQNRUXAD-UHFFFAOYSA-N
XLogP4.06
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.06
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-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid (CID 18322097) is 2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid is CCC1(CC)CCSc2ccc(C#Cc3cnc(CC(=O)O)nc3)cc21.
What is the InChIKey of 2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The InChIKey is ATQVPRFQNRUXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-3-21(4-2)9-10-26-18-8-7-15(11-17(18)21)5-6-16-13-22-19(23-14-16)12-20(24)25/h7-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of 2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid has a molecular weight of 366.49 g/mol, XLogP of 4.06, 4 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-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 18322097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).