ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate

C20H20N2O3S — CID 130417691

IUPACethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1ncc(C#Cc2ccc3c(c2)C(C)(C)CCS3=O)cn1
InChIInChI=1S/C20H20N2O3S/c1-4-25-19(23)18-21-12-15(13-22-18)6-5-14-7-8-17-16(11-14)20(2,3)9-10-26(17)24/h7-8,11-13H,4,9-10H2,1-3H3
InChIKeyFJRFHVCXRUYMEZ-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.84
Rot. Bonds2

About ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate

ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate (PubChem CID 130417691) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
PubChem CID130417691
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Nameethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1ncc(C#Cc2ccc3c(c2)C(C)(C)CCS3=O)cn1
InChIInChI=1S/C20H20N2O3S/c1-4-25-19(23)18-21-12-15(13-22-18)6-5-14-7-8-17-16(11-14)20(2,3)9-10-26(17)24/h7-8,11-13H,4,9-10H2,1-3H3
InChIKeyFJRFHVCXRUYMEZ-UHFFFAOYSA-N
XLogP2.84
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.84
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 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 160816797
ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate
CID 137404743
methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
CID 130417701
2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate
CID 160629861
ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
CID 145364677
6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 158849611
ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate
CID 70151386
ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate
CID 19372829
ethyl 3-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 145364694
benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 66870691
CID 163395737
CID 163395737
ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate
CID 130417687

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate (CID 130417691) is ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate is CCOC(=O)c1ncc(C#Cc2ccc3c(c2)C(C)(C)CCS3=O)cn1.
What is the InChIKey of ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate?
The InChIKey is FJRFHVCXRUYMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-4-25-19(23)18-21-12-15(13-22-18)6-5-14-7-8-17-16(11-14)20(2,3)9-10-26(17)24/h7-8,11-13H,4,9-10H2,1-3H3.
What are the key properties of ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate?
ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 130417691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).