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

C24H20FN3O3S — CID 1309766

IUPACN-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(Cn2c(=S)[nH]c3cc(C(=O)NCc4ccc(F)cc4)ccc3c2=O)cc1
InChIInChI=1S/C24H20FN3O3S/c1-31-19-9-4-16(5-10-19)14-28-23(30)20-11-6-17(12-21(20)27-24(28)32)22(29)26-13-15-2-7-18(25)8-3-15/h2-12H,13-14H2,1H3,(H,26,29)(H,27,32)
InChIKeyYZCSJYBXBFEJMW-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.19
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 1309766) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID1309766
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(Cn2c(=S)[nH]c3cc(C(=O)NCc4ccc(F)cc4)ccc3c2=O)cc1
InChIInChI=1S/C24H20FN3O3S/c1-31-19-9-4-16(5-10-19)14-28-23(30)20-11-6-17(12-21(20)27-24(28)32)22(29)26-13-15-2-7-18(25)8-3-15/h2-12H,13-14H2,1H3,(H,26,29)(H,27,32)
InChIKeyYZCSJYBXBFEJMW-UHFFFAOYSA-N
XLogP4.19
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3324304
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042
3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 3606275
N-(3,5-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215323
N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3542921
N-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215319
N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3613177
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92699787
methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289155
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
N-(furan-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 15995150
methyl 3-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27440502

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 1309766) is N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(Cn2c(=S)[nH]c3cc(C(=O)NCc4ccc(F)cc4)ccc3c2=O)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is YZCSJYBXBFEJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-31-19-9-4-16(5-10-19)14-28-23(30)20-11-6-17(12-21(20)27-24(28)32)22(29)26-13-15-2-7-18(25)8-3-15/h2-12H,13-14H2,1H3,(H,26,29)(H,27,32).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 1309766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).