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

C21H17N3O2S — CID 91964940

IUPAC4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc2c(Nc3ccc(C(=O)O)cc3)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C21H17N3O2S/c1-13-11-17-19(22-16-9-7-15(8-10-16)21(25)26)23-18(24-20(17)27-13)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyDFJCTFCGTMZYJI-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.03
Rot. Bonds5

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

4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 91964940) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID91964940
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc2c(Nc3ccc(C(=O)O)cc3)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C21H17N3O2S/c1-13-11-17-19(22-16-9-7-15(8-10-16)21(25)26)23-18(24-20(17)27-13)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyDFJCTFCGTMZYJI-UHFFFAOYSA-N
XLogP5.03
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (CID 91964940) is 4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is Cc1cc2c(Nc3ccc(C(=O)O)cc3)nc(Cc3ccccc3)nc2s1.
What is the InChIKey of 4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is DFJCTFCGTMZYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-13-11-17-19(22-16-9-7-15(8-10-16)21(25)26)23-18(24-20(17)27-13)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 91964940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).