N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide

C18H16ClN3O2S — CID 78327668

IUPACN-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide
SMILESCc1ccc(NC(=O)CCN2C(=O)C3C=CC=CC3=NC2=S)cc1Cl
InChIInChI=1S/C18H16ClN3O2S/c1-11-6-7-12(10-14(11)19)20-16(23)8-9-22-17(24)13-4-2-3-5-15(13)21-18(22)25/h2-7,10,13H,8-9H2,1H3,(H,20,23)
InChIKeyISUNPYFQGWBUNM-UHFFFAOYSA-N
MW373.87 g/mol
LogP3.29
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide

N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide (PubChem CID 78327668) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide
PubChem CID78327668
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC NameN-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide
SMILESCc1ccc(NC(=O)CCN2C(=O)C3C=CC=CC3=NC2=S)cc1Cl
InChIInChI=1S/C18H16ClN3O2S/c1-11-6-7-12(10-14(11)19)20-16(23)8-9-22-17(24)13-4-2-3-5-15(13)21-18(22)25/h2-7,10,13H,8-9H2,1H3,(H,20,23)
InChIKeyISUNPYFQGWBUNM-UHFFFAOYSA-N
XLogP3.29
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98592136
N-(3-chloro-4-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55451332
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
N-(3-chloro-4-methylphenyl)-3-(2-oxo-1-pyridinyl)propanamide
CID 86979400
1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470648
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 8759908
3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide
CID 4756031
N-(3-chloro-4-methylphenyl)-3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propanamide
CID 110685441
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 3655921
3-[acetyl(cyclopropyl)amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 113115435
N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 108995126

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide (CID 78327668) is N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide is Cc1ccc(NC(=O)CCN2C(=O)C3C=CC=CC3=NC2=S)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide?
The InChIKey is ISUNPYFQGWBUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-11-6-7-12(10-14(11)19)20-16(23)8-9-22-17(24)13-4-2-3-5-15(13)21-18(22)25/h2-7,10,13H,8-9H2,1H3,(H,20,23).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide?
N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide has a molecular weight of 373.87 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide is sourced from PubChem (CID 78327668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).