N-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C18H17N3O3S — CID 4625348

IUPACN-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCOc1cccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C18H17N3O3S/c1-24-13-6-4-5-12(11-13)19-16(22)9-10-21-17(23)14-7-2-3-8-15(14)20-18(21)25/h2-8,11H,9-10H2,1H3,(H,19,22)(H,20,25)
InChIKeyZPKVHOAZKWLFID-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.10
Rot. Bonds5

About N-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 4625348) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID4625348
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCOc1cccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C18H17N3O3S/c1-24-13-6-4-5-12(11-13)19-16(22)9-10-21-17(23)14-7-2-3-8-15(14)20-18(21)25/h2-8,11H,9-10H2,1H3,(H,19,22)(H,20,25)
InChIKeyZPKVHOAZKWLFID-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 4625348) is N-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is COc1cccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)c1.
What is the InChIKey of N-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is ZPKVHOAZKWLFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-13-6-4-5-12(11-13)19-16(22)9-10-21-17(23)14-7-2-3-8-15(14)20-18(21)25/h2-8,11H,9-10H2,1H3,(H,19,22)(H,20,25).
What are the key properties of N-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 355.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 4625348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).