N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide

C18H17N3O3S — CID 126479051

IUPACN-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
SMILESCOCCNC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C18H17N3O3S/c1-24-11-10-19-16(22)12-6-8-13(9-7-12)21-17(23)14-4-2-3-5-15(14)20-18(21)25/h2-9H,10-11H2,1H3,(H,19,22)(H,20,25)
InChIKeyDMDOEJFACNDNPU-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.42
Rot. Bonds5

About N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide

N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide (PubChem CID 126479051) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
PubChem CID126479051
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
SMILESCOCCNC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C18H17N3O3S/c1-24-11-10-19-16(22)12-6-8-13(9-7-12)21-17(23)14-4-2-3-5-15(14)20-18(21)25/h2-9H,10-11H2,1H3,(H,19,22)(H,20,25)
InChIKeyDMDOEJFACNDNPU-UHFFFAOYSA-N
XLogP2.42
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
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-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The IUPAC name of N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide (CID 126479051) is N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The canonical SMILES for N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide is COCCNC(=O)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The InChIKey is DMDOEJFACNDNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-11-10-19-16(22)12-6-8-13(9-7-12)21-17(23)14-4-2-3-5-15(14)20-18(21)25/h2-9H,10-11H2,1H3,(H,19,22)(H,20,25).
What are the key properties of N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide has a molecular weight of 355.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide is sourced from PubChem (CID 126479051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).