2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid

C20H15N3O3S — CID 21011787

IUPAC2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1sc2ncnc(Nc3ccc(O)c(C(=O)O)c3)c2c1-c1ccccc1
InChIInChI=1S/C20H15N3O3S/c1-11-16(12-5-3-2-4-6-12)17-18(21-10-22-19(17)27-11)23-13-7-8-15(24)14(9-13)20(25)26/h2-10,24H,1H3,(H,25,26)(H,21,22,23)
InChIKeyHLSKFYVKASGQAP-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.81
Rot. Bonds4

About 2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid

2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 21011787) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID21011787
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1sc2ncnc(Nc3ccc(O)c(C(=O)O)c3)c2c1-c1ccccc1
InChIInChI=1S/C20H15N3O3S/c1-11-16(12-5-3-2-4-6-12)17-18(21-10-22-19(17)27-11)23-13-7-8-15(24)14(9-13)20(25)26/h2-10,24H,1H3,(H,25,26)(H,21,22,23)
InChIKeyHLSKFYVKASGQAP-UHFFFAOYSA-N
XLogP4.81
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (CID 21011787) is 2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is Cc1sc2ncnc(Nc3ccc(O)c(C(=O)O)c3)c2c1-c1ccccc1.
What is the InChIKey of 2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is HLSKFYVKASGQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-11-16(12-5-3-2-4-6-12)17-18(21-10-22-19(17)27-11)23-13-7-8-15(24)14(9-13)20(25)26/h2-10,24H,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 377.43 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 21011787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).