N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

C29H27N3O3S — CID 2151577

IUPACN-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc3c(c(SCC(=O)Nc4cc(C)cc(C)c4)n2)Cc2cccc(C)c2O3)cc1
InChIInChI=1S/C29H27N3O3S/c1-17-12-18(2)14-22(13-17)30-25(33)16-36-29-24-15-21-7-5-6-19(3)26(21)35-28(24)31-27(32-29)20-8-10-23(34-4)11-9-20/h5-14H,15-16H2,1-4H3,(H,30,33)
InChIKeyAHGYYKNTWDMQIH-UHFFFAOYSA-N
MW497.62 g/mol
LogP6.50
Rot. Bonds6

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

N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 2151577) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID2151577
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC NameN-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc3c(c(SCC(=O)Nc4cc(C)cc(C)c4)n2)Cc2cccc(C)c2O3)cc1
InChIInChI=1S/C29H27N3O3S/c1-17-12-18(2)14-22(13-17)30-25(33)16-36-29-24-15-21-7-5-6-19(3)26(21)35-28(24)31-27(32-29)20-8-10-23(34-4)11-9-20/h5-14H,15-16H2,1-4H3,(H,30,33)
InChIKeyAHGYYKNTWDMQIH-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

2-[[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 2136794
2-[[2-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2135147
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
N-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide
CID 20900141
2-(4-ethoxyphenyl)-4-ethylsulfanyl-9-methyl-5H-chromeno[2,3-d]pyrimidine
CID 20874842
2-[[2-(4-ethoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2151697
2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-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-(3-methoxyphenyl)acetamide
CID 18559771
N-(3,4-dimethylphenyl)-2-[[7-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18559786
2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-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-(4-methoxyphenyl)acetamide
CID 18559772
4-[[2-[(7-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid
CID 2135123

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (CID 2151577) is N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is COc1ccc(-c2nc3c(c(SCC(=O)Nc4cc(C)cc(C)c4)n2)Cc2cccc(C)c2O3)cc1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is AHGYYKNTWDMQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-17-12-18(2)14-22(13-17)30-25(33)16-36-29-24-15-21-7-5-6-19(3)26(21)35-28(24)31-27(32-29)20-8-10-23(34-4)11-9-20/h5-14H,15-16H2,1-4H3,(H,30,33).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]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 N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-9-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 2151577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).