6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid

C14H9N3O4S — CID 123979523

IUPAC6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid
SMILESO=c1[nH]c2cc(S(=O)(=O)O)ccc2c2nc3ccccc3n12
InChIInChI=1S/C14H9N3O4S/c18-14-16-11-7-8(22(19,20)21)5-6-9(11)13-15-10-3-1-2-4-12(10)17(13)14/h1-7H,(H,16,18)(H,19,20,21)
InChIKeyAJYNEUQXOCIBQH-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.58
Rot. Bonds1

About 6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid

6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid (PubChem CID 123979523) has the molecular formula C14H9N3O4S and a molecular weight of 315.31 g/mol. Its IUPAC name is 6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid.

Molecular Properties

Compound Name6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid
PubChem CID123979523
Molecular FormulaC14H9N3O4S
Molecular Weight315.31 g/mol
Exact Mass315.03
IUPAC Name6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid
SMILESO=c1[nH]c2cc(S(=O)(=O)O)ccc2c2nc3ccccc3n12
InChIInChI=1S/C14H9N3O4S/c18-14-16-11-7-8(22(19,20)21)5-6-9(11)13-15-10-3-1-2-4-12(10)17(13)14/h1-7H,(H,16,18)(H,19,20,21)
InChIKeyAJYNEUQXOCIBQH-UHFFFAOYSA-N
XLogP1.58
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5H-benzimidazolo[1,2-c]quinazolin-6-one
CID 146412286
acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane
CID 136503539
3-methyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid
CID 22642147
acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane)
CID 162076593
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
15-(methylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 4999170
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxylic acid
CID 3467590
17-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 141341157
15-amino-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 3512510
37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
CID 136722617
8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid
CID 3103599
2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
CID 145332196

Frequently Asked Questions

What is the IUPAC name of 6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid?
The IUPAC name of 6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid (CID 123979523) is 6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid.
What is the SMILES notation for 6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid?
The canonical SMILES for 6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid is O=c1[nH]c2cc(S(=O)(=O)O)ccc2c2nc3ccccc3n12.
What is the InChIKey of 6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid?
The InChIKey is AJYNEUQXOCIBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4S/c18-14-16-11-7-8(22(19,20)21)5-6-9(11)13-15-10-3-1-2-4-12(10)17(13)14/h1-7H,(H,16,18)(H,19,20,21).
What are the key properties of 6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid?
6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid has a molecular weight of 315.31 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid is sourced from PubChem (CID 123979523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).