4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid

C13H6Cl2N4O2S2 — CID 161260250

IUPAC4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid
SMILESClc1ncnc2ccsc12.O=C(O)c1cc2ncnc(Cl)c2s1
InChIInChI=1S/C7H3ClN2O2S.C6H3ClN2S/c8-6-5-3(9-2-10-6)1-4(13-5)7(11)12;7-6-5-4(1-2-10-5)8-3-9-6/h1-2H,(H,11,12);1-3H
InChIKeyVCLNCKDTHDHDGX-UHFFFAOYSA-N
MW385.26 g/mol
LogP4.39
Rot. Bonds1

About 4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid

4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 161260250) has the molecular formula C13H6Cl2N4O2S2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID161260250
Molecular FormulaC13H6Cl2N4O2S2
Molecular Weight385.26 g/mol
Exact Mass383.93
IUPAC Name4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid
SMILESClc1ncnc2ccsc12.O=C(O)c1cc2ncnc(Cl)c2s1
InChIInChI=1S/C7H3ClN2O2S.C6H3ClN2S/c8-6-5-3(9-2-10-6)1-4(13-5)7(11)12;7-6-5-4(1-2-10-5)8-3-9-6/h1-2H,(H,11,12);1-3H
InChIKeyVCLNCKDTHDHDGX-UHFFFAOYSA-N
XLogP4.39
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-Chlorothieno[3,2-d]pyrimidine-6-carboxylic acid
CID 22603621
Thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 57415848
Thieno[3,2-d]pyrimidine-6-carboxylic acid
CID 82409187
2,4-Dichlorothieno(3,2-d)pyrimidine-6-carboxylic acid
CID 131531025
4-Chlorothieno[3,2-d]pyrimidine-6-carbaldehyde;1-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,2,2-trifluoroethanol;trimethylsilane
CID 159176948
Ethyl 4-chlorothieno[3,2-d]pyrimidine-6-carboxylate
CID 20746070
Lithium 4-chlorothieno[3,2-d]pyrimidine-6-carboxylate
CID 59424471
Methyl 4-chlorothieno[3,2-D]pyrimidine-6-carboxylate
CID 72208029
4-[4-(Pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid
CID 90398904
7-Methyl-4-(thiophen-2-ylmethyldiazenyl)thieno[3,2-d]pyrimidine-6-carboxylic acid
CID 90838638
2-(2-Pyridin-2-ylethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;dihydrochloride
CID 137525065
2,6-Dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid
CID 137539033

Frequently Asked Questions

What is the IUPAC name of 4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid (CID 161260250) is 4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid is Clc1ncnc2ccsc12.O=C(O)c1cc2ncnc(Cl)c2s1.
What is the InChIKey of 4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is VCLNCKDTHDHDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O2S.C6H3ClN2S/c8-6-5-3(9-2-10-6)1-4(13-5)7(11)12;7-6-5-4(1-2-10-5)8-3-9-6/h1-2H,(H,11,12);1-3H.
What are the key properties of 4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid?
4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 385.26 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorothieno[3,2-d]pyrimidine;4-chlorothieno[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 161260250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).