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

C19H17N2O2S- — CID 19975549

IUPAC2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
SMILESCC1(C)CCSc2ccc(C#Cc3cnc(CC(=O)[O-])nc3)cc21
InChIInChI=1S/C19H18N2O2S/c1-19(2)7-8-24-16-6-5-13(9-15(16)19)3-4-14-11-20-17(21-12-14)10-18(22)23/h5-6,9,11-12H,7-8,10H2,1-2H3,(H,22,23)/p-1
InChIKeyAZILSEYEYYTHDR-UHFFFAOYSA-M
MW337.42 g/mol
LogP1.94
Rot. Bonds2

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

2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate (PubChem CID 19975549) has the molecular formula C19H17N2O2S- and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Name2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
PubChem CID19975549
Molecular FormulaC19H17N2O2S-
Molecular Weight337.42 g/mol
Exact Mass337.10
IUPAC Name2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
SMILESCC1(C)CCSc2ccc(C#Cc3cnc(CC(=O)[O-])nc3)cc21
InChIInChI=1S/C19H18N2O2S/c1-19(2)7-8-24-16-6-5-13(9-15(16)19)3-4-14-11-20-17(21-12-14)10-18(22)23/h5-6,9,11-12H,7-8,10H2,1-2H3,(H,22,23)/p-1
InChIKeyAZILSEYEYYTHDR-UHFFFAOYSA-M
XLogP1.94
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate
CID 130417665
2-[5-[2-(4,4-Diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
CID 18322027
Ethyl 5-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
CID 18322063
Ethyl 5-[5-[2-(4,4-diethyl-7-methyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
CID 18322071
Ethyl 5-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
CID 18322086
2-[5-[2-(4,4-Diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
CID 18322095
2-[5-[2-(4,4-Diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
CID 18322097
2-[5-[2-(4,4,7-Triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
CID 18322115
Ethyl 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
CID 18947751
Ethyl 5-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
CID 18947753
2-[5-[2-(4,4-Dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid
CID 18961743
Ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
CID 18961751

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
The IUPAC name of 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate (CID 19975549) is 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate.
What is the SMILES notation for 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
The canonical SMILES for 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate is CC1(C)CCSc2ccc(C#Cc3cnc(CC(=O)[O-])nc3)cc21.
What is the InChIKey of 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
The InChIKey is AZILSEYEYYTHDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N2O2S/c1-19(2)7-8-24-16-6-5-13(9-15(16)19)3-4-14-11-20-17(21-12-14)10-18(22)23/h5-6,9,11-12H,7-8,10H2,1-2H3,(H,22,23)/p-1.
What are the key properties of 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate has a molecular weight of 337.42 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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]acetate is sourced from PubChem (CID 19975549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).