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

C29H19ClN8O5S4 — CID 160546629

IUPAC4-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
SMILESCC(=O)c1ncnc2ccsc12.COC(=O)c1ncnc2ccsc12.Clc1ncnc2ccsc12.O=C(O)c1ncnc2ccsc12
InChIInChI=1S/C8H6N2O2S.C8H6N2OS.C7H4N2O2S.C6H3ClN2S/c1-12-8(11)6-7-5(2-3-13-7)9-4-10-6;1-5(11)7-8-6(2-3-12-8)9-4-10-7;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;2-4H,1H3;1-3H,(H,10,11);1-3H
InChIKeyQXNBCWYHYVBDOR-UHFFFAOYSA-N
MW723.24 g/mol
LogP7.11
Rot. Bonds3

About 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

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 (PubChem CID 160546629) has the molecular formula C29H19ClN8O5S4 and a molecular weight of 723.24 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;1-thieno[3,2-d]pyrimidin-4-ylethanone.

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;1-thieno[3,2-d]pyrimidin-4-ylethanone
PubChem CID160546629
Molecular FormulaC29H19ClN8O5S4
Molecular Weight723.24 g/mol
Exact Mass722.00
IUPAC Name4-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
SMILESCC(=O)c1ncnc2ccsc12.COC(=O)c1ncnc2ccsc12.Clc1ncnc2ccsc12.O=C(O)c1ncnc2ccsc12
InChIInChI=1S/C8H6N2O2S.C8H6N2OS.C7H4N2O2S.C6H3ClN2S/c1-12-8(11)6-7-5(2-3-13-7)9-4-10-6;1-5(11)7-8-6(2-3-12-8)9-4-10-7;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;2-4H,1H3;1-3H,(H,10,11);1-3H
InChIKeyQXNBCWYHYVBDOR-UHFFFAOYSA-N
XLogP7.11
TPSA183.79 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.24
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

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 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine
CID 163443095
2,6-Dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate
CID 163670815
2-(Pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone
CID 169424246

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;1-thieno[3,2-d]pyrimidin-4-ylethanone?
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;1-thieno[3,2-d]pyrimidin-4-ylethanone (CID 160546629) is 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.
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;1-thieno[3,2-d]pyrimidin-4-ylethanone?
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;1-thieno[3,2-d]pyrimidin-4-ylethanone is CC(=O)c1ncnc2ccsc12.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;1-thieno[3,2-d]pyrimidin-4-ylethanone?
The InChIKey is QXNBCWYHYVBDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S.C8H6N2OS.C7H4N2O2S.C6H3ClN2S/c1-12-8(11)6-7-5(2-3-13-7)9-4-10-6;1-5(11)7-8-6(2-3-12-8)9-4-10-7;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;2-4H,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;1-thieno[3,2-d]pyrimidin-4-ylethanone?
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 has a molecular weight of 723.24 g/mol, XLogP of 7.11, 3 rotatable bonds, 1 hydrogen bond donors, and 16 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;1-thieno[3,2-d]pyrimidin-4-ylethanone is sourced from PubChem (CID 160546629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).