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

C25H24BrN3O2S2 — CID 126127574

IUPACN-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3ccc(Br)c(C)c3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C25H24BrN3O2S2/c1-4-8-20-16(3)22-23(33-20)28-25(29(24(22)31)18-9-6-5-7-10-18)32-14-21(30)27-17-11-12-19(26)15(2)13-17/h5-7,9-13H,4,8,14H2,1-3H3,(H,27,30)
InChIKeyUGHZVRVYUBRBGV-UHFFFAOYSA-N
MW542.52 g/mol
LogP6.51
Rot. Bonds7

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

N-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 126127574) has the molecular formula C25H24BrN3O2S2 and a molecular weight of 542.52 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID126127574
Molecular FormulaC25H24BrN3O2S2
Molecular Weight542.52 g/mol
Exact Mass541.05
IUPAC NameN-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)Nc3ccc(Br)c(C)c3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C25H24BrN3O2S2/c1-4-8-20-16(3)22-23(33-20)28-25(29(24(22)31)18-9-6-5-7-10-18)32-14-21(30)27-17-11-12-19(26)15(2)13-17/h5-7,9-13H,4,8,14H2,1-3H3,(H,27,30)
InChIKeyUGHZVRVYUBRBGV-UHFFFAOYSA-N
XLogP6.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120614
N-(3,4-dichlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126122894
2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 126121415
N-(3-chlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126119290
N-(4-methoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120042
N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128394
2-[3-(4-methoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 126122851
N-(4-bromo-2-chlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128841
N-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122487
N-(4-ethylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126119327
N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126124856
N-(3-chlorophenyl)-2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126115610

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 126127574) is N-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is CCCc1sc2nc(SCC(=O)Nc3ccc(Br)c(C)c3)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is UGHZVRVYUBRBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O2S2/c1-4-8-20-16(3)22-23(33-20)28-25(29(24(22)31)18-9-6-5-7-10-18)32-14-21(30)27-17-11-12-19(26)15(2)13-17/h5-7,9-13H,4,8,14H2,1-3H3,(H,27,30).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 542.52 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 126127574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).