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

C19H14ClN3O2S — CID 2791630

IUPAC3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(Nc2ncnc3sc(-c4ccccc4)cc23)c1
InChIInChI=1S/C19H13N3O2S.ClH/c23-19(24)13-7-4-8-14(9-13)22-17-15-10-16(12-5-2-1-3-6-12)25-18(15)21-11-20-17;/h1-11H,(H,23,24)(H,20,21,22);1H
InChIKeyVAKRFXUVHOLCNY-UHFFFAOYSA-N
MW383.86 g/mol
LogP5.22
Rot. Bonds4

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

3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride (PubChem CID 2791630) has the molecular formula C19H14ClN3O2S and a molecular weight of 383.86 g/mol. Its IUPAC name is 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
PubChem CID2791630
Molecular FormulaC19H14ClN3O2S
Molecular Weight383.86 g/mol
Exact Mass383.05
IUPAC Name3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(Nc2ncnc3sc(-c4ccccc4)cc23)c1
InChIInChI=1S/C19H13N3O2S.ClH/c23-19(24)13-7-4-8-14(9-13)22-17-15-10-16(12-5-2-1-3-6-12)25-18(15)21-11-20-17;/h1-11H,(H,23,24)(H,20,21,22);1H
InChIKeyVAKRFXUVHOLCNY-UHFFFAOYSA-N
XLogP5.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.86
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride (CID 2791630) is 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(Nc2ncnc3sc(-c4ccccc4)cc23)c1.
What is the InChIKey of 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The InChIKey is VAKRFXUVHOLCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S.ClH/c23-19(24)13-7-4-8-14(9-13)22-17-15-10-16(12-5-2-1-3-6-12)25-18(15)21-11-20-17;/h1-11H,(H,23,24)(H,20,21,22);1H.
What are the key properties of 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride?
3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride has a molecular weight of 383.86 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 2791630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).