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

C22H15N5O3S — CID 24526913

IUPAC4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide
SMILESNC(=O)c1ccc(CSc2nc3ccccc3c3nc4ccccc4n23)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15N5O3S/c23-20(28)13-9-10-14(19(11-13)27(29)30)12-31-22-25-16-6-2-1-5-15(16)21-24-17-7-3-4-8-18(17)26(21)22/h1-11H,12H2,(H2,23,28)
InChIKeyAJMHVDHKBXWPDP-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.34
Rot. Bonds5

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

4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide (PubChem CID 24526913) has the molecular formula C22H15N5O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is 4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide
PubChem CID24526913
Molecular FormulaC22H15N5O3S
Molecular Weight429.46 g/mol
Exact Mass429.09
IUPAC Name4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide
SMILESNC(=O)c1ccc(CSc2nc3ccccc3c3nc4ccccc4n23)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15N5O3S/c23-20(28)13-9-10-14(19(11-13)27(29)30)12-31-22-25-16-6-2-1-5-15(16)21-24-17-7-3-4-8-18(17)26(21)22/h1-11H,12H2,(H2,23,28)
InChIKeyAJMHVDHKBXWPDP-UHFFFAOYSA-N
XLogP4.34
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide
CID 25416403
4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
CID 27312029
4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide
CID 26971612
3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 46645160
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 7173181
4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
CID 27346965
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-3-nitrobenzamide
CID 101365078
1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide
CID 3426106
(4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate
CID 27309743
3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CID 7149505
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(3-chlorophenyl)acetamide
CID 2967063

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide?
The IUPAC name of 4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide (CID 24526913) is 4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide?
The canonical SMILES for 4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide is NC(=O)c1ccc(CSc2nc3ccccc3c3nc4ccccc4n23)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide?
The InChIKey is AJMHVDHKBXWPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O3S/c23-20(28)13-9-10-14(19(11-13)27(29)30)12-31-22-25-16-6-2-1-5-15(16)21-24-17-7-3-4-8-18(17)26(21)22/h1-11H,12H2,(H2,23,28).
What are the key properties of 4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide?
4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide has a molecular weight of 429.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 24526913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).