2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid

C23H26N2O2S — CID 18961756

IUPAC2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1cncc(C#Cc2cc3c(cc2C)SCCC3(C)C)n1
InChIInChI=1S/C23H26N2O2S/c1-5-6-18(22(26)27)20-14-24-13-17(25-20)8-7-16-12-19-21(11-15(16)2)28-10-9-23(19,3)4/h11-14,18H,5-6,9-10H2,1-4H3,(H,26,27)
InChIKeyRGBVYCJXEWCYCQ-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.93
Rot. Bonds4

About 2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid

2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid (PubChem CID 18961756) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid.

Molecular Properties

Compound Name2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid
PubChem CID18961756
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1cncc(C#Cc2cc3c(cc2C)SCCC3(C)C)n1
InChIInChI=1S/C23H26N2O2S/c1-5-6-18(22(26)27)20-14-24-13-17(25-20)8-7-16-12-19-21(11-15(16)2)28-10-9-23(19,3)4/h11-14,18H,5-6,9-10H2,1-4H3,(H,26,27)
InChIKeyRGBVYCJXEWCYCQ-UHFFFAOYSA-N
XLogP4.93
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.93
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-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid?
The IUPAC name of 2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid (CID 18961756) is 2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid.
What is the SMILES notation for 2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid?
The canonical SMILES for 2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid is CCCC(C(=O)O)c1cncc(C#Cc2cc3c(cc2C)SCCC3(C)C)n1.
What is the InChIKey of 2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid?
The InChIKey is RGBVYCJXEWCYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-5-6-18(22(26)27)20-14-24-13-17(25-20)8-7-16-12-19-21(11-15(16)2)28-10-9-23(19,3)4/h11-14,18H,5-6,9-10H2,1-4H3,(H,26,27).
What are the key properties of 2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid?
2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid has a molecular weight of 394.54 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoic acid is sourced from PubChem (CID 18961756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).