2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one

C20H16FN3OS — CID 164625562

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1ccc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21
InChIInChI=1S/C20H16FN3OS/c1-23-11-10-17-18(23)22-20(26-13-14-6-5-7-15(21)12-14)24(19(17)25)16-8-3-2-4-9-16/h2-12H,13H2,1H3
InChIKeyNXBDRBOMJMIFCN-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.16
Rot. Bonds4

About 2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one

2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 164625562) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID164625562
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1ccc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21
InChIInChI=1S/C20H16FN3OS/c1-23-11-10-17-18(23)22-20(26-13-14-6-5-7-15(21)12-14)24(19(17)25)16-8-3-2-4-9-16/h2-12H,13H2,1H3
InChIKeyNXBDRBOMJMIFCN-UHFFFAOYSA-N
XLogP4.16
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one (CID 164625562) is 2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one is Cn1ccc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is NXBDRBOMJMIFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS/c1-23-11-10-17-18(23)22-20(26-13-14-6-5-7-15(21)12-14)24(19(17)25)16-8-3-2-4-9-16/h2-12H,13H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one?
2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 365.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3-phenylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 164625562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).