2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide

C23H22N4O2S — CID 95185330

IUPAC2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCc1cc2nc(SCC(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c(=O)c2[nH]1
InChIInChI=1S/C23H22N4O2S/c1-15-13-19-21(24-15)22(29)27(18-11-7-4-8-12-18)23(26-19)30-14-20(28)25-16(2)17-9-5-3-6-10-17/h3-13,16,24H,14H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyXJFIQIFDVVIBQI-INIZCTEOSA-N
MW418.52 g/mol
LogP3.99
Rot. Bonds6

About 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide

2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 95185330) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID95185330
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCc1cc2nc(SCC(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c(=O)c2[nH]1
InChIInChI=1S/C23H22N4O2S/c1-15-13-19-21(24-15)22(29)27(18-11-7-4-8-12-18)23(26-19)30-14-20(28)25-16(2)17-9-5-3-6-10-17/h3-13,16,24H,14H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyXJFIQIFDVVIBQI-INIZCTEOSA-N
XLogP3.99
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95182409
N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363949
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95185334
2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 95185285
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927752
N-(4-fluorophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927251
N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927260
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51369937
N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363936
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
CID 51369929
N-[(3,4-dimethylphenyl)methyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51368352
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 50927263

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (CID 95185330) is 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is Cc1cc2nc(SCC(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c(=O)c2[nH]1.
What is the InChIKey of 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is XJFIQIFDVVIBQI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-13-19-21(24-15)22(29)27(18-11-7-4-8-12-18)23(26-19)30-14-20(28)25-16(2)17-9-5-3-6-10-17/h3-13,16,24H,14H2,1-2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 95185330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).