N-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide

C25H29ClN4O3S — CID 78342115

IUPACN-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)C2C=C(N3CCOCC3)C=CC2=NC1=S)NCc1ccccc1Cl
InChIInChI=1S/C25H29ClN4O3S/c26-21-7-4-3-6-18(21)17-27-23(31)8-2-1-5-11-30-24(32)20-16-19(29-12-14-33-15-13-29)9-10-22(20)28-25(30)34/h3-4,6-7,9-10,16,20H,1-2,5,8,11-15,17H2,(H,27,31)
InChIKeyDHFVHVVUSRCZRH-UHFFFAOYSA-N
MW501.05 g/mol
LogP3.49
Rot. Bonds9

About N-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide

N-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide (PubChem CID 78342115) has the molecular formula C25H29ClN4O3S and a molecular weight of 501.05 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
PubChem CID78342115
Molecular FormulaC25H29ClN4O3S
Molecular Weight501.05 g/mol
Exact Mass500.16
IUPAC NameN-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)C2C=C(N3CCOCC3)C=CC2=NC1=S)NCc1ccccc1Cl
InChIInChI=1S/C25H29ClN4O3S/c26-21-7-4-3-6-18(21)17-27-23(31)8-2-1-5-11-30-24(32)20-16-19(29-12-14-33-15-13-29)9-10-22(20)28-25(30)34/h3-4,6-7,9-10,16,20H,1-2,5,8,11-15,17H2,(H,27,31)
InChIKeyDHFVHVVUSRCZRH-UHFFFAOYSA-N
XLogP3.49
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 53.49
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 N-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide (CID 78342115) is N-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide is O=C(CCCCCN1C(=O)C2C=C(N3CCOCC3)C=CC2=NC1=S)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
The InChIKey is DHFVHVVUSRCZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c26-21-7-4-3-6-18(21)17-27-23(31)8-2-1-5-11-30-24(32)20-16-19(29-12-14-33-15-13-29)9-10-22(20)28-25(30)34/h3-4,6-7,9-10,16,20H,1-2,5,8,11-15,17H2,(H,27,31).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
N-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide has a molecular weight of 501.05 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 78342115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).