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

C20H23N3O2S — CID 91965084

IUPAC6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
SMILESCc1cc2c(NCCCCCC(=O)O)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C20H23N3O2S/c1-14-12-16-19(21-11-7-3-6-10-18(24)25)22-17(23-20(16)26-14)13-15-8-4-2-5-9-15/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyAJVNLRARMRHKTP-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.65
Rot. Bonds9

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

6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid (PubChem CID 91965084) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
PubChem CID91965084
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
SMILESCc1cc2c(NCCCCCC(=O)O)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C20H23N3O2S/c1-14-12-16-19(21-11-7-3-6-10-18(24)25)22-17(23-20(16)26-14)13-15-8-4-2-5-9-15/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyAJVNLRARMRHKTP-UHFFFAOYSA-N
XLogP4.65
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic 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 6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid (CID 91965084) is 6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid is Cc1cc2c(NCCCCCC(=O)O)nc(Cc3ccccc3)nc2s1.
What is the InChIKey of 6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is AJVNLRARMRHKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-14-12-16-19(21-11-7-3-6-10-18(24)25)22-17(23-20(16)26-14)13-15-8-4-2-5-9-15/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid?
6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 369.49 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 91965084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).