4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one

C20H16N2O2S — CID 123220486

IUPAC4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one
SMILESC=CCOc1ccccc1C1NC(=S)N=C2c3ccccc3C(=O)C21
InChIInChI=1S/C20H16N2O2S/c1-2-11-24-15-10-6-5-9-14(15)18-16-17(21-20(25)22-18)12-7-3-4-8-13(12)19(16)23/h2-10,16,18H,1,11H2,(H,22,25)
InChIKeyUXEHOAMWRQJXHO-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.48
Rot. Bonds4

About 4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one

4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one (PubChem CID 123220486) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one
PubChem CID123220486
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one
SMILESC=CCOc1ccccc1C1NC(=S)N=C2c3ccccc3C(=O)C21
InChIInChI=1S/C20H16N2O2S/c1-2-11-24-15-10-6-5-9-14(15)18-16-17(21-20(25)22-18)12-7-3-4-8-13(12)19(16)23/h2-10,16,18H,1,11H2,(H,22,25)
InChIKeyUXEHOAMWRQJXHO-UHFFFAOYSA-N
XLogP3.48
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one?
The IUPAC name of 4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one (CID 123220486) is 4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for 4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for 4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one is C=CCOc1ccccc1C1NC(=S)N=C2c3ccccc3C(=O)C21.
What is the InChIKey of 4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one?
The InChIKey is UXEHOAMWRQJXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-2-11-24-15-10-6-5-9-14(15)18-16-17(21-20(25)22-18)12-7-3-4-8-13(12)19(16)23/h2-10,16,18H,1,11H2,(H,22,25).
What are the key properties of 4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one?
4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one has a molecular weight of 348.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-enoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 123220486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).