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

C26H31ClN4O3S — CID 75189621

IUPACN-[2-(2-chlorophenyl)ethyl]-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)NCCc1ccccc1Cl
InChIInChI=1S/C26H31ClN4O3S/c27-22-7-4-3-6-19(22)11-12-28-24(32)8-2-1-5-13-31-25(33)21-18-20(30-14-16-34-17-15-30)9-10-23(21)29-26(31)35/h3-4,6-7,9-10,18,21H,1-2,5,8,11-17H2,(H,28,32)
InChIKeyJBFZHMVNIUCDAP-UHFFFAOYSA-N
MW515.08 g/mol
LogP3.53
Rot. Bonds10

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

N-[2-(2-chlorophenyl)ethyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide (PubChem CID 75189621) has the molecular formula C26H31ClN4O3S and a molecular weight of 515.08 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
PubChem CID75189621
Molecular FormulaC26H31ClN4O3S
Molecular Weight515.08 g/mol
Exact Mass514.18
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-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)NCCc1ccccc1Cl
InChIInChI=1S/C26H31ClN4O3S/c27-22-7-4-3-6-19(22)11-12-28-24(32)8-2-1-5-13-31-25(33)21-18-20(30-14-16-34-17-15-30)9-10-23(21)29-26(31)35/h3-4,6-7,9-10,18,21H,1-2,5,8,11-17H2,(H,28,32)
InChIKeyJBFZHMVNIUCDAP-UHFFFAOYSA-N
XLogP3.53
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.08
LogP ≤ 53.53
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-(2-chlorophenyl)ethyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide (CID 75189621) is N-[2-(2-chlorophenyl)ethyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-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)NCCc1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
The InChIKey is JBFZHMVNIUCDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3S/c27-22-7-4-3-6-19(22)11-12-28-24(32)8-2-1-5-13-31-25(33)21-18-20(30-14-16-34-17-15-30)9-10-23(21)29-26(31)35/h3-4,6-7,9-10,18,21H,1-2,5,8,11-17H2,(H,28,32).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
N-[2-(2-chlorophenyl)ethyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide has a molecular weight of 515.08 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 75189621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).