4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride

C14H12ClN3O2S — CID 6461111

IUPAC4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
SMILESCc1cc2c(Nc3ccc(C(=O)O)cc3)ncnc2s1.Cl
InChIInChI=1S/C14H11N3O2S.ClH/c1-8-6-11-12(15-7-16-13(11)20-8)17-10-4-2-9(3-5-10)14(18)19;/h2-7H,1H3,(H,18,19)(H,15,16,17);1H
InChIKeyOHFABORBQSFDNE-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.86
Rot. Bonds3

About 4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride

4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride (PubChem CID 6461111) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
PubChem CID6461111
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
SMILESCc1cc2c(Nc3ccc(C(=O)O)cc3)ncnc2s1.Cl
InChIInChI=1S/C14H11N3O2S.ClH/c1-8-6-11-12(15-7-16-13(11)20-8)17-10-4-2-9(3-5-10)14(18)19;/h2-7H,1H3,(H,18,19)(H,15,16,17);1H
InChIKeyOHFABORBQSFDNE-UHFFFAOYSA-N
XLogP3.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride (CID 6461111) is 4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride is Cc1cc2c(Nc3ccc(C(=O)O)cc3)ncnc2s1.Cl.
What is the InChIKey of 4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The InChIKey is OHFABORBQSFDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S.ClH/c1-8-6-11-12(15-7-16-13(11)20-8)17-10-4-2-9(3-5-10)14(18)19;/h2-7H,1H3,(H,18,19)(H,15,16,17);1H.
What are the key properties of 4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride has a molecular weight of 321.79 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 6461111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).