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

C17H14ClN3O2S — CID 3532333

IUPACN-(3-chlorophenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H14ClN3O2S/c18-11-4-3-5-12(10-11)19-15(22)8-9-21-16(23)13-6-1-2-7-14(13)20-17(21)24/h1-7,10H,8-9H2,(H,19,22)(H,20,24)
InChIKeySLFLXEVLYAVJBG-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.74
Rot. Bonds4

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

N-(3-chlorophenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 3532333) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID3532333
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC NameN-(3-chlorophenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H14ClN3O2S/c18-11-4-3-5-12(10-11)19-15(22)8-9-21-16(23)13-6-1-2-7-14(13)20-17(21)24/h1-7,10H,8-9H2,(H,19,22)(H,20,24)
InChIKeySLFLXEVLYAVJBG-UHFFFAOYSA-N
XLogP3.74
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chlorophenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-(3-chlorophenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 3532333) is N-(3-chlorophenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-(3-chlorophenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is SLFLXEVLYAVJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c18-11-4-3-5-12(10-11)19-15(22)8-9-21-16(23)13-6-1-2-7-14(13)20-17(21)24/h1-7,10H,8-9H2,(H,19,22)(H,20,24).
What are the key properties of N-(3-chlorophenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-(3-chlorophenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 359.84 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 3532333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).