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

C22H24N2O2S — CID 18961751

IUPACethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1ncc(C#Cc2cc3c(cc2C)SCCC3(C)C)cn1
InChIInChI=1S/C22H24N2O2S/c1-5-26-21(25)12-20-23-13-16(14-24-20)6-7-17-11-18-19(10-15(17)2)27-9-8-22(18,3)4/h10-11,13-14H,5,8-9,12H2,1-4H3
InChIKeyGDJXODFRNVPNFZ-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.06
Rot. Bonds3

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

ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate (PubChem CID 18961751) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
PubChem CID18961751
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Nameethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1ncc(C#Cc2cc3c(cc2C)SCCC3(C)C)cn1
InChIInChI=1S/C22H24N2O2S/c1-5-26-21(25)12-20-23-13-16(14-24-20)6-7-17-11-18-19(10-15(17)2)27-9-8-22(18,3)4/h10-11,13-14H,5,8-9,12H2,1-4H3
InChIKeyGDJXODFRNVPNFZ-UHFFFAOYSA-N
XLogP4.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate (CID 18961751) is ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate is CCOC(=O)Cc1ncc(C#Cc2cc3c(cc2C)SCCC3(C)C)cn1.
What is the InChIKey of ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
The InChIKey is GDJXODFRNVPNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-5-26-21(25)12-20-23-13-16(14-24-20)6-7-17-11-18-19(10-15(17)2)27-9-8-22(18,3)4/h10-11,13-14H,5,8-9,12H2,1-4H3.
What are the key properties of ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate?
ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate has a molecular weight of 380.51 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate is sourced from PubChem (CID 18961751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).