2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid

C28H25N3O2S — CID 135340251

IUPAC2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid
SMILESCCc1sc2ncnc(NC(CCc3ccccc3)C(=O)O)c2c1-c1cccc2ccccc12
InChIInChI=1S/C28H25N3O2S/c1-2-23-24(21-14-8-12-19-11-6-7-13-20(19)21)25-26(29-17-30-27(25)34-23)31-22(28(32)33)16-15-18-9-4-3-5-10-18/h3-14,17,22H,2,15-16H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyPIXSDVCRSHCBMM-UHFFFAOYSA-N
MW467.59 g/mol
LogP6.57
Rot. Bonds8

About 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid

2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid (PubChem CID 135340251) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid
PubChem CID135340251
Molecular FormulaC28H25N3O2S
Molecular Weight467.59 g/mol
Exact Mass467.17
IUPAC Name2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid
SMILESCCc1sc2ncnc(NC(CCc3ccccc3)C(=O)O)c2c1-c1cccc2ccccc12
InChIInChI=1S/C28H25N3O2S/c1-2-23-24(21-14-8-12-19-11-6-7-13-20(19)21)25-26(29-17-30-27(25)34-23)31-22(28(32)33)16-15-18-9-4-3-5-10-18/h3-14,17,22H,2,15-16H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyPIXSDVCRSHCBMM-UHFFFAOYSA-N
XLogP6.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid (CID 135340251) is 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid is CCc1sc2ncnc(NC(CCc3ccccc3)C(=O)O)c2c1-c1cccc2ccccc12.
What is the InChIKey of 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid?
The InChIKey is PIXSDVCRSHCBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-2-23-24(21-14-8-12-19-11-6-7-13-20(19)21)25-26(29-17-30-27(25)34-23)31-22(28(32)33)16-15-18-9-4-3-5-10-18/h3-14,17,22H,2,15-16H2,1H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid?
2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid has a molecular weight of 467.59 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 135340251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).