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

C20H20FN3O2S — CID 18116113

IUPACN-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H20FN3O2S/c1-2-23(13-14-6-5-7-15(21)12-14)18(25)10-11-24-19(26)16-8-3-4-9-17(16)22-20(24)27/h3-9,12H,2,10-11,13H2,1H3,(H,22,27)
InChIKeyDMYBDWAQFWLGDU-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.64
Rot. Bonds6

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

N-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 18116113) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is N-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID18116113
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC NameN-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H20FN3O2S/c1-2-23(13-14-6-5-7-15(21)12-14)18(25)10-11-24-19(26)16-8-3-4-9-17(16)22-20(24)27/h3-9,12H,2,10-11,13H2,1H3,(H,22,27)
InChIKeyDMYBDWAQFWLGDU-UHFFFAOYSA-N
XLogP3.64
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 24550702
N-ethyl-3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[(3-fluorophenyl)methyl]propanamide
CID 18116161
N-ethyl-N-[(3-fluorophenyl)methyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 18169326
N-ethyl-N-(2-hydroxyethyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 78855803
N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3459692
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159
N-ethyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 51190000
N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 38252824
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 24551831
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate
CID 51135167

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 18116113) is N-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is CCN(Cc1cccc(F)c1)C(=O)CCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of N-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is DMYBDWAQFWLGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-2-23(13-14-6-5-7-15(21)12-14)18(25)10-11-24-19(26)16-8-3-4-9-17(16)22-20(24)27/h3-9,12H,2,10-11,13H2,1H3,(H,22,27).
What are the key properties of N-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 385.46 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 18116113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).