methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate

C19H18N2O2S — CID 130417701

IUPACmethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cn1
InChIInChI=1S/C19H18N2O2S/c1-19(2)8-9-24-16-7-6-13(10-15(16)19)4-5-14-11-20-17(21-12-14)18(22)23-3/h6-7,10-12H,8-9H2,1-3H3
InChIKeySSIHHWDUIDAHBR-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.44
Rot. Bonds1

About methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate

methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate (PubChem CID 130417701) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
PubChem CID130417701
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Namemethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cn1
InChIInChI=1S/C19H18N2O2S/c1-19(2)8-9-24-16-7-6-13(10-15(16)19)4-5-14-11-20-17(21-12-14)18(22)23-3/h6-7,10-12H,8-9H2,1-3H3
InChIKeySSIHHWDUIDAHBR-UHFFFAOYSA-N
XLogP3.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.44
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 methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate (CID 130417701) is methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate is COC(=O)c1ncc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cn1.
What is the InChIKey of methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate?
The InChIKey is SSIHHWDUIDAHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-19(2)8-9-24-16-7-6-13(10-15(16)19)4-5-14-11-20-17(21-12-14)18(22)23-3/h6-7,10-12H,8-9H2,1-3H3.
What are the key properties of methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate?
methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 130417701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).