7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one

C21H21FN4O3S — CID 167899209

IUPAC7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(N)C1CN(C(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)CCO1
InChIInChI=1S/C21H21FN4O3S/c1-12(23)18-11-25(8-9-29-18)19(27)13-6-7-14-16(10-13)24-21(30)26(20(14)28)17-5-3-2-4-15(17)22/h2-7,10,12,18H,8-9,11,23H2,1H3,(H,24,30)
InChIKeyQOVJMJBZAWQBNS-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.38
Rot. Bonds3

About 7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one

7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 167899209) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID167899209
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(N)C1CN(C(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)CCO1
InChIInChI=1S/C21H21FN4O3S/c1-12(23)18-11-25(8-9-29-18)19(27)13-6-7-14-16(10-13)24-21(30)26(20(14)28)17-5-3-2-4-15(17)22/h2-7,10,12,18H,8-9,11,23H2,1H3,(H,24,30)
InChIKeyQOVJMJBZAWQBNS-UHFFFAOYSA-N
XLogP2.38
TPSA93.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4154748
[2-(1-aminoethyl)morpholin-4-yl]-naphthalen-2-ylmethanone
CID 81485463
7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 134044414
[2-(1-aminoethyl)morpholin-4-yl]-(3,5-difluorophenyl)methanone
CID 81483994
1-[(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-2-(2-fluorophenyl)ethanone
CID 99849466
[2-(1-aminoethyl)morpholin-4-yl]-(4-iodophenyl)methanone
CID 81484348
[2-(1-aminoethyl)morpholin-4-yl]-(3-bromo-4-methoxyphenyl)methanone
CID 81484800
[2-(1-aminoethyl)morpholin-4-yl]-pyridin-4-ylmethanone
CID 81484704
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
[2-(1-aminoethyl)morpholin-4-yl]-(4-methoxyphenyl)methanone
CID 81484356
3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112803543
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 167899209) is 7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one is CC(N)C1CN(C(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)CCO1.
What is the InChIKey of 7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is QOVJMJBZAWQBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-12(23)18-11-25(8-9-29-18)19(27)13-6-7-14-16(10-13)24-21(30)26(20(14)28)17-5-3-2-4-15(17)22/h2-7,10,12,18H,8-9,11,23H2,1H3,(H,24,30).
What are the key properties of 7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 428.49 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 167899209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).