3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione

C26H27N5O3S — CID 17431021

IUPAC3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(CC(=O)N1CCC(C)Sc3ccccc31)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H27N5O3S/c1-3-28-17-27-24-23(28)25(33)31(26(34)30(24)15-19-9-5-4-6-10-19)16-22(32)29-14-13-18(2)35-21-12-8-7-11-20(21)29/h4-12,17-18H,3,13-16H2,1-2H3
InChIKeyFOFHEDUDFDDSRD-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.35
Rot. Bonds5

About 3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione

3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione (PubChem CID 17431021) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione
PubChem CID17431021
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(CC(=O)N1CCC(C)Sc3ccccc31)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H27N5O3S/c1-3-28-17-27-24-23(28)25(33)31(26(34)30(24)15-19-9-5-4-6-10-19)16-22(32)29-14-13-18(2)35-21-12-8-7-11-20(21)29/h4-12,17-18H,3,13-16H2,1-2H3
InChIKeyFOFHEDUDFDDSRD-UHFFFAOYSA-N
XLogP3.35
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-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 3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione (CID 17431021) is 3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione is CCn1cnc2c1c(=O)n(CC(=O)N1CCC(C)Sc3ccccc31)c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione?
The InChIKey is FOFHEDUDFDDSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-3-28-17-27-24-23(28)25(33)31(26(34)30(24)15-19-9-5-4-6-10-19)16-22(32)29-14-13-18(2)35-21-12-8-7-11-20(21)29/h4-12,17-18H,3,13-16H2,1-2H3.
What are the key properties of 3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione?
3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione has a molecular weight of 489.60 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 17431021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).