2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide

C27H23N3O2S — CID 2136794

IUPAC2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)Cc2cccc(C)c2O3)cc1
InChIInChI=1S/C27H23N3O2S/c1-17-11-13-19(14-12-17)25-29-26-22(15-20-8-6-7-18(2)24(20)32-26)27(30-25)33-16-23(31)28-21-9-4-3-5-10-21/h3-14H,15-16H2,1-2H3,(H,28,31)
InChIKeyNHNHHFZWGQRDGB-UHFFFAOYSA-N
MW453.57 g/mol
LogP6.19
Rot. Bonds5

About 2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide

2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2136794) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
PubChem CID2136794
Molecular FormulaC27H23N3O2S
Molecular Weight453.57 g/mol
Exact Mass453.15
IUPAC Name2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)Cc2cccc(C)c2O3)cc1
InChIInChI=1S/C27H23N3O2S/c1-17-11-13-19(14-12-17)25-29-26-22(15-20-8-6-7-18(2)24(20)32-26)27(30-25)33-16-23(31)28-21-9-4-3-5-10-21/h3-14H,15-16H2,1-2H3,(H,28,31)
InChIKeyNHNHHFZWGQRDGB-UHFFFAOYSA-N
XLogP6.19
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide 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

N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 2151577
N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 20874833
2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 2150183
2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2150424
4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid
CID 2135123
4-benzylsulfanyl-9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidine
CID 2151692
N-(3-methylsulfanylphenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2150416
N-(3,4-dimethylphenyl)-2-[[7-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18559786
2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2151697
2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2135147
2-[[7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 4870648
3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate
CID 2137363

Frequently Asked Questions

What is the IUPAC name of 2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide (CID 2136794) is 2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide is Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)Cc2cccc(C)c2O3)cc1.
What is the InChIKey of 2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is NHNHHFZWGQRDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-17-11-13-19(14-12-17)25-29-26-22(15-20-8-6-7-18(2)24(20)32-26)27(30-25)33-16-23(31)28-21-9-4-3-5-10-21/h3-14H,15-16H2,1-2H3,(H,28,31).
What are the key properties of 2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide?
2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 453.57 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2136794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).