2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide

C26H26ClN3O2S2 — CID 126121671

IUPAC2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3ccc(C)cc3C)n(-c3ccc(Cl)cc3)c(=O)c2c1C
InChIInChI=1S/C26H26ClN3O2S2/c1-5-6-21-17(4)23-24(34-21)29-26(30(25(23)32)19-10-8-18(27)9-11-19)33-14-22(31)28-20-12-7-15(2)13-16(20)3/h7-13H,5-6,14H2,1-4H3,(H,28,31)
InChIKeyMCESKULSOIBKAS-UHFFFAOYSA-N
MW512.10 g/mol
LogP6.71
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide

2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126121671) has the molecular formula C26H26ClN3O2S2 and a molecular weight of 512.10 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
PubChem CID126121671
Molecular FormulaC26H26ClN3O2S2
Molecular Weight512.10 g/mol
Exact Mass511.12
IUPAC Name2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3ccc(C)cc3C)n(-c3ccc(Cl)cc3)c(=O)c2c1C
InChIInChI=1S/C26H26ClN3O2S2/c1-5-6-21-17(4)23-24(34-21)29-26(30(25(23)32)19-10-8-18(27)9-11-19)33-14-22(31)28-20-12-7-15(2)13-16(20)3/h7-13H,5-6,14H2,1-4H3,(H,28,31)
InChIKeyMCESKULSOIBKAS-UHFFFAOYSA-N
XLogP6.71
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.10
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethylphenyl)-2-[3-(4-methoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126127237
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 126128663
N-(2,4-dimethylphenyl)-2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126121674
N-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122487
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 126116828
N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126124856
N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126118764
N-(2,5-dimethylphenyl)-2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126127832
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 2191923
N-(2-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126120770
N-(4-bromo-2-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122088
N-(4-bromo-2-chlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128841

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide (CID 126121671) is 2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide is CCCc1sc2nc(SCC(=O)Nc3ccc(C)cc3C)n(-c3ccc(Cl)cc3)c(=O)c2c1C.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is MCESKULSOIBKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2S2/c1-5-6-21-17(4)23-24(34-21)29-26(30(25(23)32)19-10-8-18(27)9-11-19)33-14-22(31)28-20-12-7-15(2)13-16(20)3/h7-13H,5-6,14H2,1-4H3,(H,28,31).
What are the key properties of 2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide?
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 512.10 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126121671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).