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

C26H20ClN3OS — CID 91811440

IUPAC3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C26H20ClN3OS/c27-21-13-11-19(12-14-21)17-32-26-29-23-22(20-9-5-2-6-10-20)15-28-24(23)25(31)30(26)16-18-7-3-1-4-8-18/h1-15,28H,16-17H2
InChIKeyXESXOVJNBYCRNS-UHFFFAOYSA-N
MW457.99 g/mol
LogP6.39
Rot. Bonds6

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

3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 91811440) has the molecular formula C26H20ClN3OS and a molecular weight of 457.99 g/mol. Its IUPAC name is 3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID91811440
Molecular FormulaC26H20ClN3OS
Molecular Weight457.99 g/mol
Exact Mass457.10
IUPAC Name3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C26H20ClN3OS/c27-21-13-11-19(12-14-21)17-32-26-29-23-22(20-9-5-2-6-10-20)15-28-24(23)25(31)30(26)16-18-7-3-1-4-8-18/h1-15,28H,16-17H2
InChIKeyXESXOVJNBYCRNS-UHFFFAOYSA-N
XLogP6.39
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.99
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 91811440) is 3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is O=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2ccc(Cl)cc2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is XESXOVJNBYCRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3OS/c27-21-13-11-19(12-14-21)17-32-26-29-23-22(20-9-5-2-6-10-20)15-28-24(23)25(31)30(26)16-18-7-3-1-4-8-18/h1-15,28H,16-17H2.
What are the key properties of 3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 457.99 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 91811440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).