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

C19H21N3O2S — CID 91964726

IUPAC4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
SMILESCc1sc2nc(Cc3ccccc3)nc(NCCCC(=O)O)c2c1C
InChIInChI=1S/C19H21N3O2S/c1-12-13(2)25-19-17(12)18(20-10-6-9-16(23)24)21-15(22-19)11-14-7-4-3-5-8-14/h3-5,7-8H,6,9-11H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyRJVXUPHSOYJDPW-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.18
Rot. Bonds7

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

4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid (PubChem CID 91964726) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
PubChem CID91964726
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
SMILESCc1sc2nc(Cc3ccccc3)nc(NCCCC(=O)O)c2c1C
InChIInChI=1S/C19H21N3O2S/c1-12-13(2)25-19-17(12)18(20-10-6-9-16(23)24)21-15(22-19)11-14-7-4-3-5-8-14/h3-5,7-8H,6,9-11H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyRJVXUPHSOYJDPW-UHFFFAOYSA-N
XLogP4.18
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.18
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 4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid (CID 91964726) is 4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid is Cc1sc2nc(Cc3ccccc3)nc(NCCCC(=O)O)c2c1C.
What is the InChIKey of 4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is RJVXUPHSOYJDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12-13(2)25-19-17(12)18(20-10-6-9-16(23)24)21-15(22-19)11-14-7-4-3-5-8-14/h3-5,7-8H,6,9-11H2,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 355.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 91964726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).