methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H24FN3O3S2 — CID 46112166

IUPACmethyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cccc(F)c2)N2C(CC(=O)NCCc3cccs3)=CSC2=N1
InChIInChI=1S/C24H24FN3O3S2/c1-3-19-21(23(30)31-2)22(15-6-4-7-16(25)12-15)28-17(14-33-24(28)27-19)13-20(29)26-10-9-18-8-5-11-32-18/h4-8,11-12,14,22H,3,9-10,13H2,1-2H3,(H,26,29)
InChIKeyKDVYQSLHWGDZDA-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.77
Rot. Bonds8

About methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112166) has the molecular formula C24H24FN3O3S2 and a molecular weight of 485.61 g/mol. Its IUPAC name is methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46112166
Molecular FormulaC24H24FN3O3S2
Molecular Weight485.61 g/mol
Exact Mass485.12
IUPAC Namemethyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cccc(F)c2)N2C(CC(=O)NCCc3cccs3)=CSC2=N1
InChIInChI=1S/C24H24FN3O3S2/c1-3-19-21(23(30)31-2)22(15-6-4-7-16(25)12-15)28-17(14-33-24(28)27-19)13-20(29)26-10-9-18-8-5-11-32-18/h4-8,11-12,14,22H,3,9-10,13H2,1-2H3,(H,26,29)
InChIKeyKDVYQSLHWGDZDA-UHFFFAOYSA-N
XLogP4.77
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-methyl-6-(3-methyl-2-thiophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylic acid ethyl ester
CID 660234
ethyl 2-ethyl-5-(3-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3244068
methyl 5-(4-fluorophenyl)-7-methyl-3-oxo-2-(2-thienylmethylene)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11840865
methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate
CID 24789261
Methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyrrolidin-1-YL)ethyl]-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxylate
CID 45993555
methyl 2-ethyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 661825
methyl 2,7-dimethyl-3-oxo-5-(thiophen-2-yl)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 662012
methyl 5-(3-fluorophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 662062
benzyl 8-methyl-4-oxo-6-thien-2-yl-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4458744
methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 16745569
Prop-2-EN-1-YL 3-({[(4-fluorophenyl)methyl]carbamoyl}methyl)-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxylate
CID 45994771
Methyl 7-ethyl-3-({[(3-fluorophenyl)methyl]carbamoyl}methyl)-5-phenyl-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxylate
CID 46112047

Frequently Asked Questions

What is the IUPAC name of methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112166) is methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2cccc(F)c2)N2C(CC(=O)NCCc3cccs3)=CSC2=N1.
What is the InChIKey of methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KDVYQSLHWGDZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S2/c1-3-19-21(23(30)31-2)22(15-6-4-7-16(25)12-15)28-17(14-33-24(28)27-19)13-20(29)26-10-9-18-8-5-11-32-18/h4-8,11-12,14,22H,3,9-10,13H2,1-2H3,(H,26,29).
What are the key properties of methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).