4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one

C18H14N2O2S — CID 57396448

IUPAC4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1C2=C(NC(=S)NC2c2cccc(CO)c2)c2ccccc21
InChIInChI=1S/C18H14N2O2S/c21-9-10-4-3-5-11(8-10)15-14-16(20-18(23)19-15)12-6-1-2-7-13(12)17(14)22/h1-8,15,21H,9H2,(H2,19,20,23)
InChIKeyAVZYAMPJJDVPDJ-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.31
Rot. Bonds2

About 4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one

4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (PubChem CID 57396448) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
PubChem CID57396448
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1C2=C(NC(=S)NC2c2cccc(CO)c2)c2ccccc21
InChIInChI=1S/C18H14N2O2S/c21-9-10-4-3-5-11(8-10)15-14-16(20-18(23)19-15)12-6-1-2-7-13(12)17(14)22/h1-8,15,21H,9H2,(H2,19,20,23)
InChIKeyAVZYAMPJJDVPDJ-UHFFFAOYSA-N
XLogP2.31
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.31
H-Bond Donors ≤ 53
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 4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The IUPAC name of 4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (CID 57396448) is 4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for 4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is O=C1C2=C(NC(=S)NC2c2cccc(CO)c2)c2ccccc21.
What is the InChIKey of 4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The InChIKey is AVZYAMPJJDVPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c21-9-10-4-3-5-11(8-10)15-14-16(20-18(23)19-15)12-6-1-2-7-13(12)17(14)22/h1-8,15,21H,9H2,(H2,19,20,23).
What are the key properties of 4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one has a molecular weight of 322.39 g/mol, XLogP of 2.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 57396448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).