4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid

C18H19N3O2S — CID 16627344

IUPAC4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCCc1cc2c(Nc3ccc(C(=O)O)cc3)nc(C(C)C)nc2s1
InChIInChI=1S/C18H19N3O2S/c1-4-13-9-14-16(20-15(10(2)3)21-17(14)24-13)19-12-7-5-11(6-8-12)18(22)23/h5-10H,4H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyZPIDUSFXNJOWEA-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.82
Rot. Bonds5

About 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid

4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 16627344) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID16627344
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCCc1cc2c(Nc3ccc(C(=O)O)cc3)nc(C(C)C)nc2s1
InChIInChI=1S/C18H19N3O2S/c1-4-13-9-14-16(20-15(10(2)3)21-17(14)24-13)19-12-7-5-11(6-8-12)18(22)23/h5-10H,4H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyZPIDUSFXNJOWEA-UHFFFAOYSA-N
XLogP4.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (CID 16627344) is 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is CCc1cc2c(Nc3ccc(C(=O)O)cc3)nc(C(C)C)nc2s1.
What is the InChIKey of 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is ZPIDUSFXNJOWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-4-13-9-14-16(20-15(10(2)3)21-17(14)24-13)19-12-7-5-11(6-8-12)18(22)23/h5-10H,4H2,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 341.44 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 16627344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).