2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate

C21H14Cl2F6N4O3S2 — CID 163783217

IUPAC2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate
SMILESC=C(OCC)c1nc(Cl)nc2cc(C(F)(F)F)sc12.CCOC(=O)c1nc(Cl)nc2cc(C(F)(F)F)sc12
InChIInChI=1S/C11H8ClF3N2OS.C10H6ClF3N2O2S/c1-3-18-5(2)8-9-6(16-10(12)17-8)4-7(19-9)11(13,14)15;1-2-18-8(17)6-7-4(15-9(11)16-6)3-5(19-7)10(12,13)14/h4H,2-3H2,1H3;3H,2H2,1H3
InChIKeyMQJDYPYQUGENEA-UHFFFAOYSA-N
MW619.40 g/mol
LogP7.91
Rot. Bonds5

About 2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate

2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 163783217) has the molecular formula C21H14Cl2F6N4O3S2 and a molecular weight of 619.40 g/mol. Its IUPAC name is 2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID163783217
Molecular FormulaC21H14Cl2F6N4O3S2
Molecular Weight619.40 g/mol
Exact Mass617.98
IUPAC Name2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate
SMILESC=C(OCC)c1nc(Cl)nc2cc(C(F)(F)F)sc12.CCOC(=O)c1nc(Cl)nc2cc(C(F)(F)F)sc12
InChIInChI=1S/C11H8ClF3N2OS.C10H6ClF3N2O2S/c1-3-18-5(2)8-9-6(16-10(12)17-8)4-7(19-9)11(13,14)15;1-2-18-8(17)6-7-4(15-9(11)16-6)3-5(19-7)10(12,13)14/h4H,2-3H2,1H3;3H,2H2,1H3
InChIKeyMQJDYPYQUGENEA-UHFFFAOYSA-N
XLogP7.91
TPSA87.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.40
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate
CID 137524947
Ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 137538935
2-Chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 137539443
ethyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate
CID 153637694
2-Chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane
CID 163615395
Lithium;2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate;hydroxide
CID 163703287
Ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate
CID 59590526
Ethyl 2-chloro-6-methyl-thieno[3,2-d]pyrimidine-4-carboxylate
CID 137524994
Tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate
CID 137538659
Ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate
CID 137539676
2-Chloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate
CID 157863062
Methyl 2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxylate
CID 162374452

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of 2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate (CID 163783217) is 2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for 2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for 2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate is C=C(OCC)c1nc(Cl)nc2cc(C(F)(F)F)sc12.CCOC(=O)c1nc(Cl)nc2cc(C(F)(F)F)sc12.
What is the InChIKey of 2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is MQJDYPYQUGENEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2OS.C10H6ClF3N2O2S/c1-3-18-5(2)8-9-6(16-10(12)17-8)4-7(19-9)11(13,14)15;1-2-18-8(17)6-7-4(15-9(11)16-6)3-5(19-7)10(12,13)14/h4H,2-3H2,1H3;3H,2H2,1H3.
What are the key properties of 2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate?
2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 619.40 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 163783217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).