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

C18H9Cl2F6LiN4O5S2 — CID 163703287

IUPAClithium;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
SMILESCCOC(=O)c1nc(Cl)nc2cc(C(F)(F)F)sc12.O=C(O)c1nc(Cl)nc2cc(C(F)(F)F)sc12.[Li+].[OH-]
InChIInChI=1S/C10H6ClF3N2O2S.C8H2ClF3N2O2S.Li.H2O/c1-2-18-8(17)6-7-4(15-9(11)16-6)3-5(19-7)10(12,13)14;9-7-13-2-1-3(8(10,11)12)17-5(2)4(14-7)6(15)16;;/h3H,2H2,1H3;1H,(H,15,16);;1H2/q;;+1;/p-1
InChIKeyKCWWQFPXSIROIB-UHFFFAOYSA-M
MW617.26 g/mol
LogP3.43
Rot. Bonds3

About 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

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 (PubChem CID 163703287) has the molecular formula C18H9Cl2F6LiN4O5S2 and a molecular weight of 617.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID163703287
Molecular FormulaC18H9Cl2F6LiN4O5S2
Molecular Weight617.26 g/mol
Exact Mass615.95
IUPAC Namelithium;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
SMILESCCOC(=O)c1nc(Cl)nc2cc(C(F)(F)F)sc12.O=C(O)c1nc(Cl)nc2cc(C(F)(F)F)sc12.[Li+].[OH-]
InChIInChI=1S/C10H6ClF3N2O2S.C8H2ClF3N2O2S.Li.H2O/c1-2-18-8(17)6-7-4(15-9(11)16-6)3-5(19-7)10(12,13)14;9-7-13-2-1-3(8(10,11)12)17-5(2)4(14-7)6(15)16;;/h3H,2H2,1H3;1H,(H,15,16);;1H2/q;;+1;/p-1
InChIKeyKCWWQFPXSIROIB-UHFFFAOYSA-M
XLogP3.43
TPSA145.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.26
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

Ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate
CID 137524947
2-Chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 137539443
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
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
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
2-Chloro-6-methyl-thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 137538643
2-Chloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate
CID 157863062
4-Chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 159530026
Butyl thieno[3,2-d]pyrimidine-4-carboxylate;4-chlorothieno[3,2-d]pyrimidine;thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 160431982
Tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol
CID 163562174
2,6-Dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate
CID 163670815

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1nc(Cl)nc2cc(C(F)(F)F)sc12.O=C(O)c1nc(Cl)nc2cc(C(F)(F)F)sc12.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is KCWWQFPXSIROIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6ClF3N2O2S.C8H2ClF3N2O2S.Li.H2O/c1-2-18-8(17)6-7-4(15-9(11)16-6)3-5(19-7)10(12,13)14;9-7-13-2-1-3(8(10,11)12)17-5(2)4(14-7)6(15)16;;/h3H,2H2,1H3;1H,(H,15,16);;1H2/q;;+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 617.26 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163703287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).