2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C28H25N3O3S — CID 2136361

IUPAC2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCOc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4C)n2)Cc2ccccc2O3)cc1
InChIInChI=1S/C28H25N3O3S/c1-3-33-21-14-12-19(13-15-21)26-30-27-22(16-20-9-5-7-11-24(20)34-27)28(31-26)35-17-25(32)29-23-10-6-4-8-18(23)2/h4-15H,3,16-17H2,1-2H3,(H,29,32)
InChIKeyNYIUGQHRXNHMLW-UHFFFAOYSA-N
MW483.59 g/mol
LogP6.28
Rot. Bonds7

About 2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 2136361) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID2136361
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCOc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4C)n2)Cc2ccccc2O3)cc1
InChIInChI=1S/C28H25N3O3S/c1-3-33-21-14-12-19(13-15-21)26-30-27-22(16-20-9-5-7-11-24(20)34-27)28(31-26)35-17-25(32)29-23-10-6-4-8-18(23)2/h4-15H,3,16-17H2,1-2H3,(H,29,32)
InChIKeyNYIUGQHRXNHMLW-UHFFFAOYSA-N
XLogP6.28
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 2136361) is 2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide is CCOc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4C)n2)Cc2ccccc2O3)cc1.
What is the InChIKey of 2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is NYIUGQHRXNHMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-3-33-21-14-12-19(13-15-21)26-30-27-22(16-20-9-5-7-11-24(20)34-27)28(31-26)35-17-25(32)29-23-10-6-4-8-18(23)2/h4-15H,3,16-17H2,1-2H3,(H,29,32).
What are the key properties of 2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 483.59 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 2136361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).