4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid

C26H22N4O4S — CID 101091736

IUPAC4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid
SMILESO=C(Nc1ccccc1)Nc1ccc2c(c1)c(=O)n(-c1ccc(C(=O)O)cc1)c(=S)n2C1CCC1
InChIInChI=1S/C26H22N4O4S/c31-23-21-15-18(28-25(34)27-17-5-2-1-3-6-17)11-14-22(21)29(19-7-4-8-19)26(35)30(23)20-12-9-16(10-13-20)24(32)33/h1-3,5-6,9-15,19H,4,7-8H2,(H,32,33)(H2,27,28,34)
InChIKeyUIVOYBBPXHEHNY-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.59
Rot. Bonds5

About 4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid

4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid (PubChem CID 101091736) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid
PubChem CID101091736
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid
SMILESO=C(Nc1ccccc1)Nc1ccc2c(c1)c(=O)n(-c1ccc(C(=O)O)cc1)c(=S)n2C1CCC1
InChIInChI=1S/C26H22N4O4S/c31-23-21-15-18(28-25(34)27-17-5-2-1-3-6-17)11-14-22(21)29(19-7-4-8-19)26(35)30(23)20-12-9-16(10-13-20)24(32)33/h1-3,5-6,9-15,19H,4,7-8H2,(H,32,33)(H2,27,28,34)
InChIKeyUIVOYBBPXHEHNY-UHFFFAOYSA-N
XLogP5.59
TPSA105.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid?
The IUPAC name of 4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid (CID 101091736) is 4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid is O=C(Nc1ccccc1)Nc1ccc2c(c1)c(=O)n(-c1ccc(C(=O)O)cc1)c(=S)n2C1CCC1.
What is the InChIKey of 4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid?
The InChIKey is UIVOYBBPXHEHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c31-23-21-15-18(28-25(34)27-17-5-2-1-3-6-17)11-14-22(21)29(19-7-4-8-19)26(35)30(23)20-12-9-16(10-13-20)24(32)33/h1-3,5-6,9-15,19H,4,7-8H2,(H,32,33)(H2,27,28,34).
What are the key properties of 4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid?
4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid has a molecular weight of 486.55 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclobutyl-4-oxo-6-(phenylcarbamoylamino)-2-sulfanylidenequinazolin-3-yl]benzoic acid is sourced from PubChem (CID 101091736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).