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

C20H20N2O2S — CID 18961771

IUPAC2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
SMILESCc1cc2c(cc1C#Cc1cnc(CC(=O)O)nc1)C(C)(C)CCS2
InChIInChI=1S/C20H20N2O2S/c1-13-8-17-16(20(2,3)6-7-25-17)9-15(13)5-4-14-11-21-18(22-12-14)10-19(23)24/h8-9,11-12H,6-7,10H2,1-3H3,(H,23,24)
InChIKeyLLFDQDPIURIZMT-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.59
Rot. Bonds2

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

2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid (PubChem CID 18961771) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
PubChem CID18961771
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
SMILESCc1cc2c(cc1C#Cc1cnc(CC(=O)O)nc1)C(C)(C)CCS2
InChIInChI=1S/C20H20N2O2S/c1-13-8-17-16(20(2,3)6-7-25-17)9-15(13)5-4-14-11-21-18(22-12-14)10-19(23)24/h8-9,11-12H,6-7,10H2,1-3H3,(H,23,24)
InChIKeyLLFDQDPIURIZMT-UHFFFAOYSA-N
XLogP3.59
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.59
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-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid (CID 18961771) is 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid is Cc1cc2c(cc1C#Cc1cnc(CC(=O)O)nc1)C(C)(C)CCS2.
What is the InChIKey of 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
The InChIKey is LLFDQDPIURIZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-13-8-17-16(20(2,3)6-7-25-17)9-15(13)5-4-14-11-21-18(22-12-14)10-19(23)24/h8-9,11-12H,6-7,10H2,1-3H3,(H,23,24).
What are the key properties of 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid?
2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid has a molecular weight of 352.46 g/mol, XLogP of 3.59, 2 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-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 18961771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).