4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid

C21H13ClN6O4S3 — CID 159530026

IUPAC4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid
SMILESCOC(=O)c1ncnc2ccsc12.Clc1ncnc2ccsc12.O=C(O)c1ncnc2ccsc12
InChIInChI=1S/C8H6N2O2S.C7H4N2O2S.C6H3ClN2S/c1-12-8(11)6-7-5(2-3-13-7)9-4-10-6;10-7(11)5-6-4(1-2-12-6)8-3-9-5;7-6-5-4(1-2-10-5)8-3-9-6/h2-4H,1H3;1-3H,(H,10,11);1-3H
InChIKeyMCWLCZRCGZQVGM-UHFFFAOYSA-N
MW545.03 g/mol
LogP5.21
Rot. Bonds2

About 4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid

4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid (PubChem CID 159530026) has the molecular formula C21H13ClN6O4S3 and a molecular weight of 545.03 g/mol. Its IUPAC name is 4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid
PubChem CID159530026
Molecular FormulaC21H13ClN6O4S3
Molecular Weight545.03 g/mol
Exact Mass543.98
IUPAC Name4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid
SMILESCOC(=O)c1ncnc2ccsc12.Clc1ncnc2ccsc12.O=C(O)c1ncnc2ccsc12
InChIInChI=1S/C8H6N2O2S.C7H4N2O2S.C6H3ClN2S/c1-12-8(11)6-7-5(2-3-13-7)9-4-10-6;10-7(11)5-6-4(1-2-12-6)8-3-9-5;7-6-5-4(1-2-10-5)8-3-9-6/h2-4H,1H3;1-3H,(H,10,11);1-3H
InChIKeyMCWLCZRCGZQVGM-UHFFFAOYSA-N
XLogP5.21
TPSA140.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500545.03
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid 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

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
Butyl thieno[3,2-d]pyrimidine-4-carboxylate
CID 57537846
Methyl thieno[3,2-D]pyrimidine-4-carboxylate
CID 59802511
Ethyl thieno[3,2-d]pyrimidine-4-carboxylate
CID 122705955
Ethyl 2-[(5-chloro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 137525084
2-Chloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate
CID 157863062
Butyl thieno[3,2-d]pyrimidine-4-carboxylate;4-chlorothieno[3,2-d]pyrimidine;thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 160431982
4-Chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid;1-thieno[3,2-d]pyrimidin-4-ylethanone
CID 160546629
4-Chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid
CID 161260250
2,6-Dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(2,6-dichlorothieno[3,2-d]pyrimidin-4-yl)-pyrrolidin-1-ylmethanone
CID 163517859
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 4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid (CID 159530026) is 4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid is COC(=O)c1ncnc2ccsc12.Clc1ncnc2ccsc12.O=C(O)c1ncnc2ccsc12.
What is the InChIKey of 4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid?
The InChIKey is MCWLCZRCGZQVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S.C7H4N2O2S.C6H3ClN2S/c1-12-8(11)6-7-5(2-3-13-7)9-4-10-6;10-7(11)5-6-4(1-2-12-6)8-3-9-5;7-6-5-4(1-2-10-5)8-3-9-6/h2-4H,1H3;1-3H,(H,10,11);1-3H.
What are the key properties of 4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid?
4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid has a molecular weight of 545.03 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 159530026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).