1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

C13H10ClN3OS — CID 170947951

IUPAC1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(Cl)cc2)c2cc[nH]c12
InChIInChI=1S/C13H10ClN3OS/c14-9-3-1-8(2-4-9)7-17-10-5-6-15-11(10)12(18)16-13(17)19/h1-6,15H,7H2,(H,16,18,19)
InChIKeyWSTQYLITGJDLNJ-UHFFFAOYSA-N
MW291.76 g/mol
LogP3.09
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 170947951) has the molecular formula C13H10ClN3OS and a molecular weight of 291.76 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID170947951
Molecular FormulaC13H10ClN3OS
Molecular Weight291.76 g/mol
Exact Mass291.02
IUPAC Name1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(Cl)cc2)c2cc[nH]c12
InChIInChI=1S/C13H10ClN3OS/c14-9-3-1-8(2-4-9)7-17-10-5-6-15-11(10)12(18)16-13(17)19/h1-6,15H,7H2,(H,16,18,19)
InChIKeyWSTQYLITGJDLNJ-UHFFFAOYSA-N
XLogP3.09
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 170947951) is 1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(=S)n(Cc2ccc(Cl)cc2)c2cc[nH]c12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is WSTQYLITGJDLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3OS/c14-9-3-1-8(2-4-9)7-17-10-5-6-15-11(10)12(18)16-13(17)19/h1-6,15H,7H2,(H,16,18,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 291.76 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 170947951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).