N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide

C17H19N3OS — CID 3706035

IUPACN-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide
SMILESCCCSCC(=O)Nc1ncc2c(n1)-c1ccccc1CC2
InChIInChI=1S/C17H19N3OS/c1-2-9-22-11-15(21)19-17-18-10-13-8-7-12-5-3-4-6-14(12)16(13)20-17/h3-6,10H,2,7-9,11H2,1H3,(H,18,19,20,21)
InChIKeyOPJDVLLBHXIBIF-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.32
Rot. Bonds5

About N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide

N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide (PubChem CID 3706035) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide.

Molecular Properties

Compound NameN-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide
PubChem CID3706035
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC NameN-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide
SMILESCCCSCC(=O)Nc1ncc2c(n1)-c1ccccc1CC2
InChIInChI=1S/C17H19N3OS/c1-2-9-22-11-15(21)19-17-18-10-13-8-7-12-5-3-4-6-14(12)16(13)20-17/h3-6,10H,2,7-9,11H2,1H3,(H,18,19,20,21)
InChIKeyOPJDVLLBHXIBIF-UHFFFAOYSA-N
XLogP3.32
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide?
The IUPAC name of N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide (CID 3706035) is N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide.
What is the SMILES notation for N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide?
The canonical SMILES for N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide is CCCSCC(=O)Nc1ncc2c(n1)-c1ccccc1CC2.
What is the InChIKey of N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide?
The InChIKey is OPJDVLLBHXIBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-2-9-22-11-15(21)19-17-18-10-13-8-7-12-5-3-4-6-14(12)16(13)20-17/h3-6,10H,2,7-9,11H2,1H3,(H,18,19,20,21).
What are the key properties of N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide?
N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide has a molecular weight of 313.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-propylsulfanylacetamide is sourced from PubChem (CID 3706035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).