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

C23H22N4O2S — CID 27371553

IUPACN-(2-ethylphenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C
InChIInChI=1S/C23H22N4O2S/c1-3-15-9-7-8-12-18(15)25-19(28)14-30-23-26-20-17(16-10-5-4-6-11-16)13-24-21(20)22(29)27(23)2/h4-13,24H,3,14H2,1-2H3,(H,25,28)
InChIKeyYDXFISYMELHPHG-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.22
Rot. Bonds6

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

N-(2-ethylphenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 27371553) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID27371553
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-(2-ethylphenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C
InChIInChI=1S/C23H22N4O2S/c1-3-15-9-7-8-12-18(15)25-19(28)14-30-23-26-20-17(16-10-5-4-6-11-16)13-24-21(20)22(29)27(23)2/h4-13,24H,3,14H2,1-2H3,(H,25,28)
InChIKeyYDXFISYMELHPHG-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 27371553) is N-(2-ethylphenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CCc1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C.
What is the InChIKey of N-(2-ethylphenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is YDXFISYMELHPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-3-15-9-7-8-12-18(15)25-19(28)14-30-23-26-20-17(16-10-5-4-6-11-16)13-24-21(20)22(29)27(23)2/h4-13,24H,3,14H2,1-2H3,(H,25,28).
What are the key properties of N-(2-ethylphenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(2-ethylphenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 27371553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).