3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one

C22H14N6OS — CID 7149505

IUPAC3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nc2ccccc2c2nc3ccccc3n12
InChIInChI=1S/C22H14N6OS/c29-21-15-8-2-4-10-17(15)25-26-27(21)13-30-22-24-16-9-3-1-7-14(16)20-23-18-11-5-6-12-19(18)28(20)22/h1-12H,13H2
InChIKeyRMZFMDRJLPEGHY-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.89
Rot. Bonds3

About 3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one

3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one (PubChem CID 7149505) has the molecular formula C22H14N6OS and a molecular weight of 410.46 g/mol. Its IUPAC name is 3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
PubChem CID7149505
Molecular FormulaC22H14N6OS
Molecular Weight410.46 g/mol
Exact Mass410.09
IUPAC Name3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nc2ccccc2c2nc3ccccc3n12
InChIInChI=1S/C22H14N6OS/c29-21-15-8-2-4-10-17(15)25-26-27(21)13-30-22-24-16-9-3-1-7-14(16)20-23-18-11-5-6-12-19(18)28(20)22/h1-12H,13H2
InChIKeyRMZFMDRJLPEGHY-UHFFFAOYSA-N
XLogP3.89
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)ethyl]isoindole-1,3-dione
CID 3252230
3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2613181
3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CID 2128690
1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493558
3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5035185
3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 31649172
3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335
3-[(4-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 47262856
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-cyclopentylacetamide
CID 5025656
3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 43027757
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-morpholin-4-ylethanone
CID 3949436
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(4-bromophenyl)methyl]acetamide
CID 126832304

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one (CID 7149505) is 3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CSc1nc2ccccc2c2nc3ccccc3n12.
What is the InChIKey of 3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The InChIKey is RMZFMDRJLPEGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N6OS/c29-21-15-8-2-4-10-17(15)25-26-27(21)13-30-22-24-16-9-3-1-7-14(16)20-23-18-11-5-6-12-19(18)28(20)22/h1-12H,13H2.
What are the key properties of 3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one has a molecular weight of 410.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 7149505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).