N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C30H28N4O2S — CID 95920107

IUPACN-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C30H28N4O2S/c1-3-33(19-22-12-6-4-7-13-22)26(35)20-37-30-32-27-25(23-14-8-5-9-15-23)18-31-28(27)29(36)34(30)24-16-10-11-21(2)17-24/h4-18,31H,3,19-20H2,1-2H3
InChIKeyAZPLNJZSRJXGCF-UHFFFAOYSA-N
MW508.65 g/mol
LogP5.83
Rot. Bonds8

About N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 95920107) has the molecular formula C30H28N4O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID95920107
Molecular FormulaC30H28N4O2S
Molecular Weight508.65 g/mol
Exact Mass508.19
IUPAC NameN-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C30H28N4O2S/c1-3-33(19-22-12-6-4-7-13-22)26(35)20-37-30-32-27-25(23-14-8-5-9-15-23)18-31-28(27)29(36)34(30)24-16-10-11-21(2)17-24/h4-18,31H,3,19-20H2,1-2H3
InChIKeyAZPLNJZSRJXGCF-UHFFFAOYSA-N
XLogP5.83
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide 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 N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 95920107) is N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCN(Cc1ccccc1)C(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1-c1cccc(C)c1.
What is the InChIKey of N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is AZPLNJZSRJXGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2S/c1-3-33(19-22-12-6-4-7-13-22)26(35)20-37-30-32-27-25(23-14-8-5-9-15-23)18-31-28(27)29(36)34(30)24-16-10-11-21(2)17-24/h4-18,31H,3,19-20H2,1-2H3.
What are the key properties of N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 508.65 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 95920107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).