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

C22H24N2O2S — CID 18961743

IUPAC2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1ncc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cn1
InChIInChI=1S/C22H24N2O2S/c1-4-5-17(21(25)26)20-23-13-16(14-24-20)7-6-15-8-9-19-18(12-15)22(2,3)10-11-27-19/h8-9,12-14,17H,4-5,10-11H2,1-3H3,(H,25,26)
InChIKeyCTUGRWKSPAQCBM-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.62
Rot. Bonds4

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

2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid (PubChem CID 18961743) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid.

Molecular Properties

Compound Name2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid
PubChem CID18961743
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1ncc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cn1
InChIInChI=1S/C22H24N2O2S/c1-4-5-17(21(25)26)20-23-13-16(14-24-20)7-6-15-8-9-19-18(12-15)22(2,3)10-11-27-19/h8-9,12-14,17H,4-5,10-11H2,1-3H3,(H,25,26)
InChIKeyCTUGRWKSPAQCBM-UHFFFAOYSA-N
XLogP4.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
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-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid?
The IUPAC name of 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid (CID 18961743) is 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid.
What is the SMILES notation for 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid?
The canonical SMILES for 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid is CCCC(C(=O)O)c1ncc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cn1.
What is the InChIKey of 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid?
The InChIKey is CTUGRWKSPAQCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-4-5-17(21(25)26)20-23-13-16(14-24-20)7-6-15-8-9-19-18(12-15)22(2,3)10-11-27-19/h8-9,12-14,17H,4-5,10-11H2,1-3H3,(H,25,26).
What are the key properties of 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid?
2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid has a molecular weight of 380.51 g/mol, XLogP of 4.62, 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-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid is sourced from PubChem (CID 18961743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).