2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

C21H19N3O2S2 — CID 20874814

IUPAC2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCSc1ccc(-c2nc3c(c(SCC(N)=O)n2)Cc2cc(C)ccc2O3)cc1
InChIInChI=1S/C21H19N3O2S2/c1-12-3-8-17-14(9-12)10-16-20(26-17)23-19(24-21(16)28-11-18(22)25)13-4-6-15(27-2)7-5-13/h3-9H,10-11H2,1-2H3,(H2,22,25)
InChIKeyLSCHEIUMXPWKIK-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.45
Rot. Bonds5

About 2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 20874814) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID20874814
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCSc1ccc(-c2nc3c(c(SCC(N)=O)n2)Cc2cc(C)ccc2O3)cc1
InChIInChI=1S/C21H19N3O2S2/c1-12-3-8-17-14(9-12)10-16-20(26-17)23-19(24-21(16)28-11-18(22)25)13-4-6-15(27-2)7-5-13/h3-9H,10-11H2,1-2H3,(H2,22,25)
InChIKeyLSCHEIUMXPWKIK-UHFFFAOYSA-N
XLogP4.45
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (CID 20874814) is 2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is CSc1ccc(-c2nc3c(c(SCC(N)=O)n2)Cc2cc(C)ccc2O3)cc1.
What is the InChIKey of 2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is LSCHEIUMXPWKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-12-3-8-17-14(9-12)10-16-20(26-17)23-19(24-21(16)28-11-18(22)25)13-4-6-15(27-2)7-5-13/h3-9H,10-11H2,1-2H3,(H2,22,25).
What are the key properties of 2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 409.54 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-methyl-2-(4-methylsulfanylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 20874814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).