2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C24H23N3O2S2 — CID 40861271

IUPAC2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C24H23N3O2S2/c1-13-10-14(2)21(15(3)11-13)25-18(28)12-30-24-26-22(29)20-19(16(4)31-23(20)27-24)17-8-6-5-7-9-17/h5-11H,12H2,1-4H3,(H,25,28)(H,26,27,29)
InChIKeyCQEPYTDZMXSBAN-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.62
Rot. Bonds5

About 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 40861271) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID40861271
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC Name2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C24H23N3O2S2/c1-13-10-14(2)21(15(3)11-13)25-18(28)12-30-24-26-22(29)20-19(16(4)31-23(20)27-24)17-8-6-5-7-9-17/h5-11H,12H2,1-4H3,(H,25,28)(H,26,27,29)
InChIKeyCQEPYTDZMXSBAN-UHFFFAOYSA-N
XLogP5.62
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-diethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861217
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
N'-acetyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 23410257
N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40903509
N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 42893228
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40861242
N-butyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7575473
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 40861143
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1411934
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861132
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 20999068

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 40861271) is 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)c(C)c1.
What is the InChIKey of 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is CQEPYTDZMXSBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-13-10-14(2)21(15(3)11-13)25-18(28)12-30-24-26-22(29)20-19(16(4)31-23(20)27-24)17-8-6-5-7-9-17/h5-11H,12H2,1-4H3,(H,25,28)(H,26,27,29).
What are the key properties of 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 449.60 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 40861271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).