4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid

C13H8ClN3O2S — CID 82316540

IUPAC4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(Cl)c3ccsc3n2)cc1
InChIInChI=1S/C13H8ClN3O2S/c14-10-9-5-6-20-11(9)17-13(16-10)15-8-3-1-7(2-4-8)12(18)19/h1-6H,(H,18,19)(H,15,16,17)
InChIKeyZDXNOMGWGGKLJL-UHFFFAOYSA-N
MW305.75 g/mol
LogP3.79
Rot. Bonds3

About 4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid

4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid (PubChem CID 82316540) has the molecular formula C13H8ClN3O2S and a molecular weight of 305.75 g/mol. Its IUPAC name is 4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid
PubChem CID82316540
Molecular FormulaC13H8ClN3O2S
Molecular Weight305.75 g/mol
Exact Mass305.00
IUPAC Name4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(Cl)c3ccsc3n2)cc1
InChIInChI=1S/C13H8ClN3O2S/c14-10-9-5-6-20-11(9)17-13(16-10)15-8-3-1-7(2-4-8)12(18)19/h1-6H,(H,18,19)(H,15,16,17)
InChIKeyZDXNOMGWGGKLJL-UHFFFAOYSA-N
XLogP3.79
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidin-2-amine
CID 82316516
4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride
CID 157235877
4-[(5-thiophen-2-ylpyrimidin-2-yl)amino]benzoic acid
CID 11580239
tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 59896760
4-chloro-N-(1-phenylethyl)thieno[2,3-d]pyrimidin-2-amine
CID 82309306
4-(1,3,5-triazin-2-ylamino)benzoic acid
CID 54070547
4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 90753530
5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid
CID 93214091
4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyrimidine
CID 172833206
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 82066162
4-[(2-chloroquinazolin-4-yl)amino]benzoic acid
CID 22692967

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid (CID 82316540) is 4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2nc(Cl)c3ccsc3n2)cc1.
What is the InChIKey of 4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid?
The InChIKey is ZDXNOMGWGGKLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2S/c14-10-9-5-6-20-11(9)17-13(16-10)15-8-3-1-7(2-4-8)12(18)19/h1-6H,(H,18,19)(H,15,16,17).
What are the key properties of 4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid?
4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid has a molecular weight of 305.75 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 82316540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).