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

C24H26N2OS — CID 3767821

IUPAC4-(4-heptylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESCCCCCCCc1ccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)cc1
InChIInChI=1S/C24H26N2OS/c1-2-3-4-5-6-9-16-12-14-17(15-13-16)21-20-22(26-24(28)25-21)18-10-7-8-11-19(18)23(20)27/h7-8,10-15,21H,2-6,9H2,1H3,(H2,25,26,28)
InChIKeyVSPFNBNPBIZQFX-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.33
Rot. Bonds7

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

4-(4-heptylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (PubChem CID 3767821) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is 4-(4-heptylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(4-heptylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
PubChem CID3767821
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name4-(4-heptylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SMILESCCCCCCCc1ccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)cc1
InChIInChI=1S/C24H26N2OS/c1-2-3-4-5-6-9-16-12-14-17(15-13-16)21-20-22(26-24(28)25-21)18-10-7-8-11-19(18)23(20)27/h7-8,10-15,21H,2-6,9H2,1H3,(H2,25,26,28)
InChIKeyVSPFNBNPBIZQFX-UHFFFAOYSA-N
XLogP5.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-heptylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The IUPAC name of 4-(4-heptylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one (CID 3767821) is 4-(4-heptylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for 4-(4-heptylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for 4-(4-heptylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is CCCCCCCc1ccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)cc1.
What is the InChIKey of 4-(4-heptylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
The InChIKey is VSPFNBNPBIZQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-2-3-4-5-6-9-16-12-14-17(15-13-16)21-20-22(26-24(28)25-21)18-10-7-8-11-19(18)23(20)27/h7-8,10-15,21H,2-6,9H2,1H3,(H2,25,26,28).
What are the key properties of 4-(4-heptylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one?
4-(4-heptylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one has a molecular weight of 390.55 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-heptylphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 3767821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).