2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C23H20ClN3O2S2 — CID 989840

IUPAC2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(SCC(=O)Nc3ccc(C)cc3)nc2s1
InChIInChI=1S/C23H20ClN3O2S2/c1-3-18-12-19-21(31-18)26-23(27(22(19)29)17-10-6-15(24)7-11-17)30-13-20(28)25-16-8-4-14(2)5-9-16/h4-12H,3,13H2,1-2H3,(H,25,28)
InChIKeyFFHTZRYENTVXHK-UHFFFAOYSA-N
MW470.02 g/mol
LogP5.70
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 989840) has the molecular formula C23H20ClN3O2S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID989840
Molecular FormulaC23H20ClN3O2S2
Molecular Weight470.02 g/mol
Exact Mass469.07
IUPAC Name2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(SCC(=O)Nc3ccc(C)cc3)nc2s1
InChIInChI=1S/C23H20ClN3O2S2/c1-3-18-12-19-21(31-18)26-23(27(22(19)29)17-10-6-15(24)7-11-17)30-13-20(28)25-16-8-4-14(2)5-9-16/h4-12H,3,13H2,1-2H3,(H,25,28)
InChIKeyFFHTZRYENTVXHK-UHFFFAOYSA-N
XLogP5.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dichlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35476630
N-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989671
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35476671
2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4532158
N-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122487
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
2-[4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 135427541
6-ethyl-2-phenacylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1049646
2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135437697
2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136717869
N-(3,4-dimethylphenyl)-2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126118762

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 989840) is 2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is CCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(SCC(=O)Nc3ccc(C)cc3)nc2s1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is FFHTZRYENTVXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S2/c1-3-18-12-19-21(31-18)26-23(27(22(19)29)17-10-6-15(24)7-11-17)30-13-20(28)25-16-8-4-14(2)5-9-16/h4-12H,3,13H2,1-2H3,(H,25,28).
What are the key properties of 2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 470.02 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 989840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).