N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide

C21H18N4OS — CID 53011904

IUPACN-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2ncnc3c(-c4ccccc4)c[nH]c23)c1
InChIInChI=1S/C21H18N4OS/c1-14-6-5-9-16(10-14)25-18(26)12-27-21-20-19(23-13-24-21)17(11-22-20)15-7-3-2-4-8-15/h2-11,13,22H,12H2,1H3,(H,25,26)
InChIKeyIQSJJZCRTJRGCO-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.66
Rot. Bonds5

About N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide

N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 53011904) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID53011904
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC NameN-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2ncnc3c(-c4ccccc4)c[nH]c23)c1
InChIInChI=1S/C21H18N4OS/c1-14-6-5-9-16(10-14)25-18(26)12-27-21-20-19(23-13-24-21)17(11-22-20)15-7-3-2-4-8-15/h2-11,13,22H,12H2,1H3,(H,25,26)
InChIKeyIQSJJZCRTJRGCO-UHFFFAOYSA-N
XLogP4.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chlorophenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 53366998
N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 53131795
2-[[7-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 95394714
N-[(2,3-dimethoxyphenyl)methyl]-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 71802627
N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 53367029
N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395698
N-(3-bromophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 27371551
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
N-(4-fluoro-2-methylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 53367039
N-(3-chlorophenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395689
N-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712248
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 1129852

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 53011904) is N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2ncnc3c(-c4ccccc4)c[nH]c23)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is IQSJJZCRTJRGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-14-6-5-9-16(10-14)25-18(26)12-27-21-20-19(23-13-24-21)17(11-22-20)15-7-3-2-4-8-15/h2-11,13,22H,12H2,1H3,(H,25,26).
What are the key properties of N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 374.47 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53011904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).