2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C29H27N3O3S — CID 2135147

IUPAC2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cc(C)cc4C)n2)Cc2ccccc2O3)cc1
InChIInChI=1S/C29H27N3O3S/c1-17-13-18(2)26(19(3)14-17)30-25(33)16-36-29-23-15-21-7-5-6-8-24(21)35-28(23)31-27(32-29)20-9-11-22(34-4)12-10-20/h5-14H,15-16H2,1-4H3,(H,30,33)
InChIKeyPJQNQJDINBSLQU-UHFFFAOYSA-N
MW497.62 g/mol
LogP6.50
Rot. Bonds6

About 2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 2135147) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID2135147
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Name2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cc(C)cc4C)n2)Cc2ccccc2O3)cc1
InChIInChI=1S/C29H27N3O3S/c1-17-13-18(2)26(19(3)14-17)30-25(33)16-36-29-23-15-21-7-5-6-8-24(21)35-28(23)31-27(32-29)20-9-11-22(34-4)12-10-20/h5-14H,15-16H2,1-4H3,(H,30,33)
InChIKeyPJQNQJDINBSLQU-UHFFFAOYSA-N
XLogP6.50
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(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-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20900108
2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 2136794
4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid
CID 2135123
3-[[2-[[2-(4-fluorophenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]benzoate
CID 2137363
N-(2-fluorophenyl)-2-[[2-(4-fluorophenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18559900
2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 171146242
N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2151678
N-(2-chlorophenyl)-2-[(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 20874833
2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 18560595

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 2135147) is 2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is COc1ccc(-c2nc3c(c(SCC(=O)Nc4c(C)cc(C)cc4C)n2)Cc2ccccc2O3)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is PJQNQJDINBSLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-17-13-18(2)26(19(3)14-17)30-25(33)16-36-29-23-15-21-7-5-6-8-24(21)35-28(23)31-27(32-29)20-9-11-22(34-4)12-10-20/h5-14H,15-16H2,1-4H3,(H,30,33).
What are the key properties of 2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 497.62 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 2135147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).