N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C26H27N3O3S2 — CID 126128394

IUPACN-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3ccc(OCC)cc3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C26H27N3O3S2/c1-4-9-21-17(3)23-24(34-21)28-26(29(25(23)31)19-10-7-6-8-11-19)33-16-22(30)27-18-12-14-20(15-13-18)32-5-2/h6-8,10-15H,4-5,9,16H2,1-3H3,(H,27,30)
InChIKeyXCILXOOOWQRAHM-UHFFFAOYSA-N
MW493.65 g/mol
LogP5.84
Rot. Bonds9

About N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 126128394) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID126128394
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC NameN-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3ccc(OCC)cc3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C26H27N3O3S2/c1-4-9-21-17(3)23-24(34-21)28-26(29(25(23)31)19-10-7-6-8-11-19)33-16-22(30)27-18-12-14-20(15-13-18)32-5-2/h6-8,10-15H,4-5,9,16H2,1-3H3,(H,27,30)
InChIKeyXCILXOOOWQRAHM-UHFFFAOYSA-N
XLogP5.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 126118726
N-(4-methoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120042
2-[3-(4-methoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 126122851
2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 126121415
N-(3,4-dichlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126122894
2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 126122463
N-(4-ethylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126119327
methyl 2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 126122060
N-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122487
N-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126127574
N-(3-chloro-4-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120614
N-(3-chlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126119290

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 126128394) is N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is CCCc1sc2nc(SCC(=O)Nc3ccc(OCC)cc3)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is XCILXOOOWQRAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-4-9-21-17(3)23-24(34-21)28-26(29(25(23)31)19-10-7-6-8-11-19)33-16-22(30)27-18-12-14-20(15-13-18)32-5-2/h6-8,10-15H,4-5,9,16H2,1-3H3,(H,27,30).
What are the key properties of N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 493.65 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 126128394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).