N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C23H20ClFN4O2S — CID 50927333

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3ccc(F)c(Cl)c3)nc3cc(C)[nH]c3c2=O)cc1
InChIInChI=1S/C23H20ClFN4O2S/c1-13-3-6-16(7-4-13)29-22(31)21-19(9-14(2)27-21)28-23(29)32-12-20(30)26-11-15-5-8-18(25)17(24)10-15/h3-10,27H,11-12H2,1-2H3,(H,26,30)
InChIKeyDKIZIEBMHMSUOU-UHFFFAOYSA-N
MW470.96 g/mol
LogP4.53
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 50927333) has the molecular formula C23H20ClFN4O2S and a molecular weight of 470.96 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID50927333
Molecular FormulaC23H20ClFN4O2S
Molecular Weight470.96 g/mol
Exact Mass470.10
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3ccc(F)c(Cl)c3)nc3cc(C)[nH]c3c2=O)cc1
InChIInChI=1S/C23H20ClFN4O2S/c1-13-3-6-16(7-4-13)29-22(31)21-19(9-14(2)27-21)28-23(29)32-12-20(30)26-11-15-5-8-18(25)17(24)10-15/h3-10,27H,11-12H2,1-2H3,(H,26,30)
InChIKeyDKIZIEBMHMSUOU-UHFFFAOYSA-N
XLogP4.53
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363945
N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364099
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
CID 51369935
N-[(2,4-difluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364060
N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927316
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-methylphenyl)methyl]acetamide
CID 51369929
2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921311
N-(4-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927297
2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 95916226
N-[6-methyl-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]butanamide
CID 95920354
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 50927342

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 50927333) is N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)NCc3ccc(F)c(Cl)c3)nc3cc(C)[nH]c3c2=O)cc1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is DKIZIEBMHMSUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2S/c1-13-3-6-16(7-4-13)29-22(31)21-19(9-14(2)27-21)28-23(29)32-12-20(30)26-11-15-5-8-18(25)17(24)10-15/h3-10,27H,11-12H2,1-2H3,(H,26,30).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 470.96 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 50927333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).