2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid

C23H26N2O2S — CID 22903846

IUPAC2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
SMILESCCc1cc2c(cc1C#Cc1cnc(CC(=O)O)nc1)C(C)(C)CC(C)(C)S2
InChIInChI=1S/C23H26N2O2S/c1-6-16-10-19-18(22(2,3)14-23(4,5)28-19)9-17(16)8-7-15-12-24-20(25-13-15)11-21(26)27/h9-10,12-13H,6,11,14H2,1-5H3,(H,26,27)
InChIKeyZRUBFILONHPFOK-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.62
Rot. Bonds3

About 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid

2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid (PubChem CID 22903846) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
PubChem CID22903846
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
SMILESCCc1cc2c(cc1C#Cc1cnc(CC(=O)O)nc1)C(C)(C)CC(C)(C)S2
InChIInChI=1S/C23H26N2O2S/c1-6-16-10-19-18(22(2,3)14-23(4,5)28-19)9-17(16)8-7-15-12-24-20(25-13-15)11-21(26)27/h9-10,12-13H,6,11,14H2,1-5H3,(H,26,27)
InChIKeyZRUBFILONHPFOK-UHFFFAOYSA-N
XLogP4.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid (CID 22903846) is 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid is CCc1cc2c(cc1C#Cc1cnc(CC(=O)O)nc1)C(C)(C)CC(C)(C)S2.
What is the InChIKey of 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The InChIKey is ZRUBFILONHPFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-6-16-10-19-18(22(2,3)14-23(4,5)28-19)9-17(16)8-7-15-12-24-20(25-13-15)11-21(26)27/h9-10,12-13H,6,11,14H2,1-5H3,(H,26,27).
What are the key properties of 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid has a molecular weight of 394.54 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(7-ethyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 22903846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).