N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C23H17ClFN3O3S — CID 112827582

IUPACN-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCCOc1cccc(Cl)c1)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1
InChIInChI=1S/C23H17ClFN3O3S/c24-15-4-3-5-16(13-15)31-11-10-26-21(29)14-8-9-17-19(12-14)27-23(32)28(22(17)30)20-7-2-1-6-18(20)25/h1-9,12-13H,10-11H2,(H,26,29)(H,27,32)
InChIKeyVILBSSYOFPYGQN-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.65
Rot. Bonds6

About N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 112827582) has the molecular formula C23H17ClFN3O3S and a molecular weight of 469.93 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID112827582
Molecular FormulaC23H17ClFN3O3S
Molecular Weight469.93 g/mol
Exact Mass469.07
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCCOc1cccc(Cl)c1)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1
InChIInChI=1S/C23H17ClFN3O3S/c24-15-4-3-5-16(13-15)31-11-10-26-21(29)14-8-9-17-19(12-14)27-23(32)28(22(17)30)20-7-2-1-6-18(20)25/h1-9,12-13H,10-11H2,(H,26,29)(H,27,32)
InChIKeyVILBSSYOFPYGQN-UHFFFAOYSA-N
XLogP4.65
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112842716
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide
CID 112842778
3-(2-fluorophenyl)-N-(naphthalen-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112816277
3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112803543
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide
CID 112816290
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4154748
3-ethyl-N-[2-(4-fluorophenoxy)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37361632
3-(2-fluorophenyl)-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112821750
3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515371
3-(2-fluorophenyl)-4-oxo-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112827248
[(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium
CID 2517949
N-[2-(3-chlorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27838953

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 112827582) is N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(NCCOc1cccc(Cl)c1)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is VILBSSYOFPYGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O3S/c24-15-4-3-5-16(13-15)31-11-10-26-21(29)14-8-9-17-19(12-14)27-23(32)28(22(17)30)20-7-2-1-6-18(20)25/h1-9,12-13H,10-11H2,(H,26,29)(H,27,32).
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 112827582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).