N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide

C29H25BrN4O2S — CID 46506958

IUPACN-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3c(-c4ccccc4)cn(C)c3c2=O)cc1
InChIInChI=1S/C29H25BrN4O2S/c1-3-19-9-15-23(16-10-19)34-28(36)27-26(24(17-33(27)2)20-7-5-4-6-8-20)32-29(34)37-18-25(35)31-22-13-11-21(30)12-14-22/h4-17H,3,18H2,1-2H3,(H,31,35)
InChIKeyNPHFBLYENNLVLL-UHFFFAOYSA-N
MW573.52 g/mol
LogP6.45
Rot. Bonds7

About N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide

N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 46506958) has the molecular formula C29H25BrN4O2S and a molecular weight of 573.52 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID46506958
Molecular FormulaC29H25BrN4O2S
Molecular Weight573.52 g/mol
Exact Mass572.09
IUPAC NameN-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3c(-c4ccccc4)cn(C)c3c2=O)cc1
InChIInChI=1S/C29H25BrN4O2S/c1-3-19-9-15-23(16-10-19)34-28(36)27-26(24(17-33(27)2)20-7-5-4-6-8-20)32-29(34)37-18-25(35)31-22-13-11-21(30)12-14-22/h4-17H,3,18H2,1-2H3,(H,31,35)
InChIKeyNPHFBLYENNLVLL-UHFFFAOYSA-N
XLogP6.45
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.52
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 22424858
N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 22424849
2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 22424857
2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 46376937
N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376945
methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 50819800
N-(4-bromophenyl)-2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2556877
2-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126110598
N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376955
N-(4-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857410
N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46821334
N-(3,4-dimethylphenyl)-2-[5-methyl-3-(3-methylbutyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46377014

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 46506958) is N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide is CCc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3c(-c4ccccc4)cn(C)c3c2=O)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is NPHFBLYENNLVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN4O2S/c1-3-19-9-15-23(16-10-19)34-28(36)27-26(24(17-33(27)2)20-7-5-4-6-8-20)32-29(34)37-18-25(35)31-22-13-11-21(30)12-14-22/h4-17H,3,18H2,1-2H3,(H,31,35).
What are the key properties of N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 573.52 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46506958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).