2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

C32H32N4O2S — CID 22424858

IUPAC2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3c(-c4ccccc4)cn(C)c3c2=O)cc1
InChIInChI=1S/C32H32N4O2S/c1-5-22-11-17-26(18-12-22)36-31(38)30-29(27(19-35(30)4)24-9-7-6-8-10-24)34-32(36)39-20-28(37)33-25-15-13-23(14-16-25)21(2)3/h6-19,21H,5,20H2,1-4H3,(H,33,37)
InChIKeyPOQCCTJFBOLZIJ-UHFFFAOYSA-N
MW536.70 g/mol
LogP6.81
Rot. Bonds8

About 2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 22424858) has the molecular formula C32H32N4O2S and a molecular weight of 536.70 g/mol. Its IUPAC name is 2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
PubChem CID22424858
Molecular FormulaC32H32N4O2S
Molecular Weight536.70 g/mol
Exact Mass536.22
IUPAC Name2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3c(-c4ccccc4)cn(C)c3c2=O)cc1
InChIInChI=1S/C32H32N4O2S/c1-5-22-11-17-26(18-12-22)36-31(38)30-29(27(19-35(30)4)24-9-7-6-8-10-24)34-32(36)39-20-28(37)33-25-15-13-23(14-16-25)21(2)3/h6-19,21H,5,20H2,1-4H3,(H,33,37)
InChIKeyPOQCCTJFBOLZIJ-UHFFFAOYSA-N
XLogP6.81
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46506958
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
2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 45499349
N-(3,4-dimethylphenyl)-2-[5-methyl-3-(3-methylbutyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46377014
N-(4-chlorophenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23938230
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4233184
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 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) is 2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is CCc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3c(-c4ccccc4)cn(C)c3c2=O)cc1.
What is the InChIKey of 2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is POQCCTJFBOLZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O2S/c1-5-22-11-17-26(18-12-22)36-31(38)30-29(27(19-35(30)4)24-9-7-6-8-10-24)34-32(36)39-20-28(37)33-25-15-13-23(14-16-25)21(2)3/h6-19,21H,5,20H2,1-4H3,(H,33,37).
What are the key properties of 2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 536.70 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 22424858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).