6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid

C21H25N3O2S — CID 91964727

IUPAC6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
SMILESCc1sc2nc(Cc3ccccc3)nc(NCCCCCC(=O)O)c2c1C
InChIInChI=1S/C21H25N3O2S/c1-14-15(2)27-21-19(14)20(22-12-8-4-7-11-18(25)26)23-17(24-21)13-16-9-5-3-6-10-16/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyAERFJWAOHQGUDF-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.96
Rot. Bonds9

About 6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid

6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid (PubChem CID 91964727) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
PubChem CID91964727
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
SMILESCc1sc2nc(Cc3ccccc3)nc(NCCCCCC(=O)O)c2c1C
InChIInChI=1S/C21H25N3O2S/c1-14-15(2)27-21-19(14)20(22-12-8-4-7-11-18(25)26)23-17(24-21)13-16-9-5-3-6-10-16/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyAERFJWAOHQGUDF-UHFFFAOYSA-N
XLogP4.96
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid (CID 91964727) is 6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid is Cc1sc2nc(Cc3ccccc3)nc(NCCCCCC(=O)O)c2c1C.
What is the InChIKey of 6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is AERFJWAOHQGUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14-15(2)27-21-19(14)20(22-12-8-4-7-11-18(25)26)23-17(24-21)13-16-9-5-3-6-10-16/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid?
6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 383.52 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 91964727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).