N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

C21H31N3O2S — CID 43043606

IUPACN-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCCCCCC(C)NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H31N3O2S/c1-3-4-6-11-16(2)22-19(25)14-7-5-10-15-24-20(26)17-12-8-9-13-18(17)23-21(24)27/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyOKZYXEAOJKMLIQ-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.70
Rot. Bonds11

About N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 43043606) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
PubChem CID43043606
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC NameN-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCCCCCC(C)NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H31N3O2S/c1-3-4-6-11-16(2)22-19(25)14-7-5-10-15-24-20(26)17-12-8-9-13-18(17)23-21(24)27/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyOKZYXEAOJKMLIQ-UHFFFAOYSA-N
XLogP4.70
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The IUPAC name of N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 43043606) is N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is CCCCCC(C)NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The InChIKey is OKZYXEAOJKMLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-3-4-6-11-16(2)22-19(25)14-7-5-10-15-24-20(26)17-12-8-9-13-18(17)23-21(24)27/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3,(H,22,25)(H,23,27).
What are the key properties of N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 389.57 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 43043606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).