N,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H18FN3O2S — CID 4993954

IUPACN,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C19H18FN3O2S/c1-3-22(4-2)17(24)12-5-10-15-16(11-12)21-19(26)23(18(15)25)14-8-6-13(20)7-9-14/h5-11H,3-4H2,1-2H3,(H,21,26)
InChIKeyHELXFFGBXYJPBG-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.67
Rot. Bonds4

About N,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4993954) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is N,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4993954
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC NameN,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C19H18FN3O2S/c1-3-22(4-2)17(24)12-5-10-15-16(11-12)21-19(26)23(18(15)25)14-8-6-13(20)7-9-14/h5-11H,3-4H2,1-2H3,(H,21,26)
InChIKeyHELXFFGBXYJPBG-UHFFFAOYSA-N
XLogP3.67
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
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,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4993954) is N,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCN(CC)C(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1.
What is the InChIKey of N,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is HELXFFGBXYJPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-3-22(4-2)17(24)12-5-10-15-16(11-12)21-19(26)23(18(15)25)14-8-6-13(20)7-9-14/h5-11H,3-4H2,1-2H3,(H,21,26).
What are the key properties of N,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4993954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).