2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione

C27H27N3O4S — CID 3152025

IUPAC2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1sc2nc(CCCCCN3C(=O)c4cccc5cccc(c45)C3=O)n(CCO)c(=O)c2c1C
InChIInChI=1S/C27H27N3O4S/c1-16-17(2)35-24-22(16)27(34)29(14-15-31)21(28-24)12-4-3-5-13-30-25(32)19-10-6-8-18-9-7-11-20(23(18)19)26(30)33/h6-11,31H,3-5,12-15H2,1-2H3
InChIKeyABRGPXRKINXPSY-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.23
Rot. Bonds8

About 2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione

2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 3152025) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione
PubChem CID3152025
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1sc2nc(CCCCCN3C(=O)c4cccc5cccc(c45)C3=O)n(CCO)c(=O)c2c1C
InChIInChI=1S/C27H27N3O4S/c1-16-17(2)35-24-22(16)27(34)29(14-15-31)21(28-24)12-4-3-5-13-30-25(32)19-10-6-8-18-9-7-11-20(23(18)19)26(30)33/h6-11,31H,3-5,12-15H2,1-2H3
InChIKeyABRGPXRKINXPSY-UHFFFAOYSA-N
XLogP4.23
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione 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-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione (CID 3152025) is 2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione is Cc1sc2nc(CCCCCN3C(=O)c4cccc5cccc(c45)C3=O)n(CCO)c(=O)c2c1C.
What is the InChIKey of 2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is ABRGPXRKINXPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-16-17(2)35-24-22(16)27(34)29(14-15-31)21(28-24)12-4-3-5-13-30-25(32)19-10-6-8-18-9-7-11-20(23(18)19)26(30)33/h6-11,31H,3-5,12-15H2,1-2H3.
What are the key properties of 2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 489.60 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3152025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).