3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one

C27H29N3O2S — CID 78316232

IUPAC3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C(C1CCC(CN2C(=O)C3C=CC=CC3=NC2=S)CC1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C27H29N3O2S/c31-25(29-16-14-21(15-17-29)20-6-2-1-3-7-20)22-12-10-19(11-13-22)18-30-26(32)23-8-4-5-9-24(23)28-27(30)33/h1-9,14,19,22-23H,10-13,15-18H2
InChIKeySLXNKTSGRAWGSI-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.42
Rot. Bonds4

About 3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one

3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78316232) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78316232
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one
SMILESO=C(C1CCC(CN2C(=O)C3C=CC=CC3=NC2=S)CC1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C27H29N3O2S/c31-25(29-16-14-21(15-17-29)20-6-2-1-3-7-20)22-12-10-19(11-13-22)18-30-26(32)23-8-4-5-9-24(23)28-27(30)33/h1-9,14,19,22-23H,10-13,15-18H2
InChIKeySLXNKTSGRAWGSI-UHFFFAOYSA-N
XLogP4.42
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.42
H-Bond Donors ≤ 50
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 3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one (CID 78316232) is 3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one is O=C(C1CCC(CN2C(=O)C3C=CC=CC3=NC2=S)CC1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is SLXNKTSGRAWGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c31-25(29-16-14-21(15-17-29)20-6-2-1-3-7-20)22-12-10-19(11-13-22)18-30-26(32)23-8-4-5-9-24(23)28-27(30)33/h1-9,14,19,22-23H,10-13,15-18H2.
What are the key properties of 3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one?
3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 459.62 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl]methyl]-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78316232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).