6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide

C26H32N4O3S — CID 73175835

IUPAC6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide
SMILESO=C(CCCCCN1C(=O)C2C=C(N3CCOCC3)C=CC2=NC1=S)NCCc1ccccc1
InChIInChI=1S/C26H32N4O3S/c31-24(27-13-12-20-7-3-1-4-8-20)9-5-2-6-14-30-25(32)22-19-21(29-15-17-33-18-16-29)10-11-23(22)28-26(30)34/h1,3-4,7-8,10-11,19,22H,2,5-6,9,12-18H2,(H,27,31)
InChIKeyJGIBRXUJCIQMEY-UHFFFAOYSA-N
MW480.63 g/mol
LogP2.88
Rot. Bonds10

About 6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide

6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide (PubChem CID 73175835) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide.

Molecular Properties

Compound Name6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide
PubChem CID73175835
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide
SMILESO=C(CCCCCN1C(=O)C2C=C(N3CCOCC3)C=CC2=NC1=S)NCCc1ccccc1
InChIInChI=1S/C26H32N4O3S/c31-24(27-13-12-20-7-3-1-4-8-20)9-5-2-6-14-30-25(32)22-19-21(29-15-17-33-18-16-29)10-11-23(22)28-26(30)34/h1,3-4,7-8,10-11,19,22H,2,5-6,9,12-18H2,(H,27,31)
InChIKeyJGIBRXUJCIQMEY-UHFFFAOYSA-N
XLogP2.88
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide?
The IUPAC name of 6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide (CID 73175835) is 6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide.
What is the SMILES notation for 6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide?
The canonical SMILES for 6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide is O=C(CCCCCN1C(=O)C2C=C(N3CCOCC3)C=CC2=NC1=S)NCCc1ccccc1.
What is the InChIKey of 6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide?
The InChIKey is JGIBRXUJCIQMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c31-24(27-13-12-20-7-3-1-4-8-20)9-5-2-6-14-30-25(32)22-19-21(29-15-17-33-18-16-29)10-11-23(22)28-26(30)34/h1,3-4,7-8,10-11,19,22H,2,5-6,9,12-18H2,(H,27,31).
What are the key properties of 6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide?
6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide has a molecular weight of 480.63 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide is sourced from PubChem (CID 73175835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).