3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide

C28H26N4O2S — CID 59387127

IUPAC3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide
SMILESCC1(c2ccc3sccc3c2)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(N)=N1
InChIInChI=1S/C28H26N4O2S/c1-28(23-10-11-24-21(15-23)12-13-35-24)16-25(33)32(27(29)31-28)18-20-8-5-9-22(14-20)26(34)30-17-19-6-3-2-4-7-19/h2-15H,16-18H2,1H3,(H2,29,31)(H,30,34)
InChIKeyCMYLUCRICUHSQW-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.79
Rot. Bonds6

About 3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide

3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide (PubChem CID 59387127) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide.

Molecular Properties

Compound Name3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide
PubChem CID59387127
Molecular FormulaC28H26N4O2S
Molecular Weight482.61 g/mol
Exact Mass482.18
IUPAC Name3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide
SMILESCC1(c2ccc3sccc3c2)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(N)=N1
InChIInChI=1S/C28H26N4O2S/c1-28(23-10-11-24-21(15-23)12-13-35-24)16-25(33)32(27(29)31-28)18-20-8-5-9-22(14-20)26(34)30-17-19-6-3-2-4-7-19/h2-15H,16-18H2,1H3,(H2,29,31)(H,30,34)
InChIKeyCMYLUCRICUHSQW-UHFFFAOYSA-N
XLogP4.79
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{5-[(2e,4ar,7ar)-6-Benzoyl-2-Imino-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-3-Yl}benzonitrile
CID 60210990
3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide
CID 70132509
N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1-benzothiophene-5-carboxamide
CID 44205595
US10870635, Example 94
CID 122641603
US10870635, Example 105
CID 122641684
US10870635, Example 1
CID 122641635
US10870635, Example 90
CID 122647725
1-(1-benzothiophene-5-carbonyl)-3-methyl-N-propylpiperidine-3-carboxamide
CID 49790732
N-[(4-fluorophenyl)methyl]-5-[(2-imino-5-oxo-4,4-diphenyl-imidazolidin-1-yl)methyl]-N-methyl-thiophene-3-carboxamide
CID 135154469
US10870635, Example 89
CID 122641675
US10870635, Example 85
CID 122647716
US10870635, Example 91
CID 122647726

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide?
The IUPAC name of 3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide (CID 59387127) is 3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide.
What is the SMILES notation for 3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide?
The canonical SMILES for 3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide is CC1(c2ccc3sccc3c2)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(N)=N1.
What is the InChIKey of 3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide?
The InChIKey is CMYLUCRICUHSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-28(23-10-11-24-21(15-23)12-13-35-24)16-25(33)32(27(29)31-28)18-20-8-5-9-22(14-20)26(34)30-17-19-6-3-2-4-7-19/h2-15H,16-18H2,1H3,(H2,29,31)(H,30,34).
What are the key properties of 3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide?
3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide has a molecular weight of 482.61 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide is sourced from PubChem (CID 59387127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).