4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid

C20H19N3O4S — CID 75189613

IUPAC4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)C3C=C(N4CCOCC4)C=CC3=NC2=S)cc1
InChIInChI=1S/C20H19N3O4S/c24-18-16-11-15(22-7-9-27-10-8-22)5-6-17(16)21-20(28)23(18)12-13-1-3-14(4-2-13)19(25)26/h1-6,11,16H,7-10,12H2,(H,25,26)
InChIKeyUSDFKYOUAGNHQI-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.86
Rot. Bonds4

About 4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid

4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid (PubChem CID 75189613) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid
PubChem CID75189613
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)C3C=C(N4CCOCC4)C=CC3=NC2=S)cc1
InChIInChI=1S/C20H19N3O4S/c24-18-16-11-15(22-7-9-27-10-8-22)5-6-17(16)21-20(28)23(18)12-13-1-3-14(4-2-13)19(25)26/h1-6,11,16H,7-10,12H2,(H,25,26)
InChIKeyUSDFKYOUAGNHQI-UHFFFAOYSA-N
XLogP1.86
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide
CID 78342119
3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 78341963
N-[2-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)ethyl]acetamide
CID 78351725
3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 75189623
ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate
CID 78418333
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
CID 43446723
4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 59737379
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520
N-cyclopropyl-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide
CID 78340944
4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid
CID 122036032
4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid
CID 20885436
4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid
CID 167811363

Frequently Asked Questions

What is the IUPAC name of 4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid (CID 75189613) is 4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)C3C=C(N4CCOCC4)C=CC3=NC2=S)cc1.
What is the InChIKey of 4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid?
The InChIKey is USDFKYOUAGNHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-18-16-11-15(22-7-9-27-10-8-22)5-6-17(16)21-20(28)23(18)12-13-1-3-14(4-2-13)19(25)26/h1-6,11,16H,7-10,12H2,(H,25,26).
What are the key properties of 4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid?
4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid has a molecular weight of 397.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 75189613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).