3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C28H25N3OS — CID 22425555

IUPAC3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-n2c(SCc3ccccc3C)nc3[nH]cc(-c4ccccc4)c3c2=O)cc1
InChIInChI=1S/C28H25N3OS/c1-3-20-13-15-23(16-14-20)31-27(32)25-24(21-10-5-4-6-11-21)17-29-26(25)30-28(31)33-18-22-12-8-7-9-19(22)2/h4-17,29H,3,18H2,1-2H3
InChIKeyKMKTYFJABXGSKA-UHFFFAOYSA-N
MW451.60 g/mol
LogP6.54
Rot. Bonds6

About 3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 22425555) has the molecular formula C28H25N3OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID22425555
Molecular FormulaC28H25N3OS
Molecular Weight451.60 g/mol
Exact Mass451.17
IUPAC Name3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-n2c(SCc3ccccc3C)nc3[nH]cc(-c4ccccc4)c3c2=O)cc1
InChIInChI=1S/C28H25N3OS/c1-3-20-13-15-23(16-14-20)31-27(32)25-24(21-10-5-4-6-11-21)17-29-26(25)30-28(31)33-18-22-12-8-7-9-19(22)2/h4-17,29H,3,18H2,1-2H3
InChIKeyKMKTYFJABXGSKA-UHFFFAOYSA-N
XLogP6.54
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811388
6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3530665
3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841245
2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811398
5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3609695
5-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 3250561
3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 3586736
2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2132856
2,5-dimethyl-3-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 14615882
3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylsulfanyl]-6-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3308484
ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
CID 27371757
3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155484

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 22425555) is 3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is CCc1ccc(-n2c(SCc3ccccc3C)nc3[nH]cc(-c4ccccc4)c3c2=O)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is KMKTYFJABXGSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3OS/c1-3-20-13-15-23(16-14-20)31-27(32)25-24(21-10-5-4-6-11-21)17-29-26(25)30-28(31)33-18-22-12-8-7-9-19(22)2/h4-17,29H,3,18H2,1-2H3.
What are the key properties of 3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 451.60 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 22425555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).