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

C15H15N3O3S — CID 11536981

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(=S)[nH]c(=O)c3[nH]ccc32)c(OC)c1
InChIInChI=1S/C15H15N3O3S/c1-20-10-4-3-9(12(7-10)21-2)8-18-11-5-6-16-13(11)14(19)17-15(18)22/h3-7,16H,8H2,1-2H3,(H,17,19,22)
InChIKeyIHGVZUSBTJMLGA-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.45
Rot. Bonds4

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

1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 11536981) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID11536981
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(=S)[nH]c(=O)c3[nH]ccc32)c(OC)c1
InChIInChI=1S/C15H15N3O3S/c1-20-10-4-3-9(12(7-10)21-2)8-18-11-5-6-16-13(11)14(19)17-15(18)22/h3-7,16H,8H2,1-2H3,(H,17,19,22)
InChIKeyIHGVZUSBTJMLGA-UHFFFAOYSA-N
XLogP2.45
TPSA72.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione
CID 154663192
3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione
CID 81335393
1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 121362424
3-[(2,4-dimethoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 56771696
7-[(2,5-dimethoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
CID 6096809
N-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103762837
1-[(2,4-dimethoxyphenyl)methyl]-6-ethylpiperazine-2,5-dione
CID 64971367
7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 104836128
5-methoxy-3-[(2-methoxyphenyl)methyl]-1H-benzimidazol-2-one
CID 117208271
1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione
CID 63363129
1-[(2,4-dimethoxyphenyl)methyl]pyrrole
CID 63363175
3-[(2,4-dimethoxyphenyl)methyl]-7-(hydroxymethyl)-1H-quinazoline-2,4-dione
CID 170981715

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 11536981) is 1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is COc1ccc(Cn2c(=S)[nH]c(=O)c3[nH]ccc32)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is IHGVZUSBTJMLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-20-10-4-3-9(12(7-10)21-2)8-18-11-5-6-16-13(11)14(19)17-15(18)22/h3-7,16H,8H2,1-2H3,(H,17,19,22).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 317.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11536981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).