N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

C20H18FN3O3S — CID 4072175

IUPACN-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIInChI=1S/C20H18FN3O3S/c21-13-4-6-14(7-5-13)22-18(25)12-3-8-16-17(10-12)23-20(28)24(19(16)26)11-15-2-1-9-27-15/h3-8,10,15H,1-2,9,11H2,(H,22,25)(H,23,28)
InChIKeyQEIQAJJVOOSPCV-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.63
Rot. Bonds4

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

N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4072175) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4072175
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC NameN-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIInChI=1S/C20H18FN3O3S/c21-13-4-6-14(7-5-13)22-18(25)12-3-8-16-17(10-12)23-20(28)24(19(16)26)11-15-2-1-9-27-15/h3-8,10,15H,1-2,9,11H2,(H,22,25)(H,23,28)
InChIKeyQEIQAJJVOOSPCV-UHFFFAOYSA-N
XLogP3.63
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.63
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-(4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4248304
N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4050229
4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 6937768
4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4154913
N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4248177
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 6621042
N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23822188
3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3502182
3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51131092
3-ethyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60517563
N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 3236914
3-ethyl-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24605772

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4072175) is N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1.
What is the InChIKey of N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is QEIQAJJVOOSPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c21-13-4-6-14(7-5-13)22-18(25)12-3-8-16-17(10-12)23-20(28)24(19(16)26)11-15-2-1-9-27-15/h3-8,10,15H,1-2,9,11H2,(H,22,25)(H,23,28).
What are the key properties of N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4072175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).