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

C20H15N3O2S — CID 1191481

IUPAC3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(Nc2cccc(C(=O)O)c2)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C20H15N3O2S/c1-12-21-18(23-15-9-5-8-14(10-15)20(24)25)16-11-17(26-19(16)22-12)13-6-3-2-4-7-13/h2-11H,1H3,(H,24,25)(H,21,22,23)
InChIKeyGFAPYYZPANAZNT-UHFFFAOYSA-N
MW361.43 g/mol
LogP5.11
Rot. Bonds4

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

3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 1191481) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID1191481
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(Nc2cccc(C(=O)O)c2)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C20H15N3O2S/c1-12-21-18(23-15-9-5-8-14(10-15)20(24)25)16-11-17(26-19(16)22-12)13-6-3-2-4-7-13/h2-11H,1H3,(H,24,25)(H,21,22,23)
InChIKeyGFAPYYZPANAZNT-UHFFFAOYSA-N
XLogP5.11
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (CID 1191481) is 3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is Cc1nc(Nc2cccc(C(=O)O)c2)c2cc(-c3ccccc3)sc2n1.
What is the InChIKey of 3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is GFAPYYZPANAZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c1-12-21-18(23-15-9-5-8-14(10-15)20(24)25)16-11-17(26-19(16)22-12)13-6-3-2-4-7-13/h2-11H,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 361.43 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 1191481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).