2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid

C19H18N2O2S — CID 18961746

IUPAC2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid
SMILESCC1(C)CCSc2ccc(C#Cc3cncc(CC(=O)O)n3)cc21
InChIInChI=1S/C19H18N2O2S/c1-19(2)7-8-24-17-6-4-13(9-16(17)19)3-5-14-11-20-12-15(21-14)10-18(22)23/h4,6,9,11-12H,7-8,10H2,1-2H3,(H,22,23)
InChIKeyNZHZMLCQMPEFJG-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.28
Rot. Bonds2

About 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid

2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid (PubChem CID 18961746) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid
PubChem CID18961746
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid
SMILESCC1(C)CCSc2ccc(C#Cc3cncc(CC(=O)O)n3)cc21
InChIInChI=1S/C19H18N2O2S/c1-19(2)7-8-24-17-6-4-13(9-16(17)19)3-5-14-11-20-12-15(21-14)10-18(22)23/h4,6,9,11-12H,7-8,10H2,1-2H3,(H,22,23)
InChIKeyNZHZMLCQMPEFJG-UHFFFAOYSA-N
XLogP3.28
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.28
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-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid?
The IUPAC name of 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid (CID 18961746) is 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid is CC1(C)CCSc2ccc(C#Cc3cncc(CC(=O)O)n3)cc21.
What is the InChIKey of 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid?
The InChIKey is NZHZMLCQMPEFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-19(2)7-8-24-17-6-4-13(9-16(17)19)3-5-14-11-20-12-15(21-14)10-18(22)23/h4,6,9,11-12H,7-8,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid?
2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid has a molecular weight of 338.43 g/mol, XLogP of 3.28, 2 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-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid is sourced from PubChem (CID 18961746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).