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

C19H16N2O3S — CID 44540053

IUPAC4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESCOc1cc(OC)cc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIInChI=1S/C19H16N2O3S/c1-23-11-7-10(8-12(9-11)24-2)16-15-17(21-19(25)20-16)13-5-3-4-6-14(13)18(15)22/h3-9,16H,1-2H3,(H2,20,21,25)
InChIKeyLKBZHIMJQJYAHH-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.83
Rot. Bonds3

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

4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (PubChem CID 44540053) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
PubChem CID44540053
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESCOc1cc(OC)cc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIInChI=1S/C19H16N2O3S/c1-23-11-7-10(8-12(9-11)24-2)16-15-17(21-19(25)20-16)13-5-3-4-6-14(13)18(15)22/h3-9,16H,1-2H3,(H2,20,21,25)
InChIKeyLKBZHIMJQJYAHH-UHFFFAOYSA-N
XLogP2.83
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (CID 44540053) is 4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is COc1cc(OC)cc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The InChIKey is LKBZHIMJQJYAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-23-11-7-10(8-12(9-11)24-2)16-15-17(21-19(25)20-16)13-5-3-4-6-14(13)18(15)22/h3-9,16H,1-2H3,(H2,20,21,25).
What are the key properties of 4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one has a molecular weight of 352.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 44540053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).