N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C19H18FN3O2S — CID 24550702

IUPACN-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCc1cccc(F)c1
InChIInChI=1S/C19H18FN3O2S/c20-14-5-3-4-13(12-14)8-10-21-17(24)9-11-23-18(25)15-6-1-2-7-16(15)22-19(23)26/h1-7,12H,8-11H2,(H,21,24)(H,22,26)
InChIKeyWTOFCYGJEAIPOS-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.95
Rot. Bonds6

About N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 24550702) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID24550702
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCc1cccc(F)c1
InChIInChI=1S/C19H18FN3O2S/c20-14-5-3-4-13(12-14)8-10-21-17(24)9-11-23-18(25)15-6-1-2-7-16(15)22-19(23)26/h1-7,12H,8-11H2,(H,21,24)(H,22,26)
InChIKeyWTOFCYGJEAIPOS-UHFFFAOYSA-N
XLogP2.95
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide
CID 4068208
N-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 18116113
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 56578504
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide
CID 3496295
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 119103707
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
N-[2-(4-nitroanilino)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 41262843
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide
CID 26081869
N-[4-(4-fluorophenoxy)butyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 42572495
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 27760595
N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 5161712

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 24550702) is N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCc1cccc(F)c1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is WTOFCYGJEAIPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c20-14-5-3-4-13(12-14)8-10-21-17(24)9-11-23-18(25)15-6-1-2-7-16(15)22-19(23)26/h1-7,12H,8-11H2,(H,21,24)(H,22,26).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 371.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 24550702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).