N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine

C22H16N4O4S — CID 3496272

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(CSc2nc(Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc1
InChIInChI=1S/C22H16N4O4S/c27-26(28)16-8-5-14(6-9-16)12-31-22-24-18-4-2-1-3-17(18)21(25-22)23-15-7-10-19-20(11-15)30-13-29-19/h1-11H,12-13H2,(H,23,24,25)
InChIKeyVNNNPFIRIZJYSL-UHFFFAOYSA-N
MW432.46 g/mol
LogP5.30
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine

N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine (PubChem CID 3496272) has the molecular formula C22H16N4O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
PubChem CID3496272
Molecular FormulaC22H16N4O4S
Molecular Weight432.46 g/mol
Exact Mass432.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(CSc2nc(Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc1
InChIInChI=1S/C22H16N4O4S/c27-26(28)16-8-5-14(6-9-16)12-31-22-24-18-4-2-1-3-17(18)21(25-22)23-15-7-10-19-20(11-15)30-13-29-19/h1-11H,12-13H2,(H,23,24,25)
InChIKeyVNNNPFIRIZJYSL-UHFFFAOYSA-N
XLogP5.30
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
CID 3496026
N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
CID 4307184
4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 695232
2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 3496271
2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 22589938
N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine
CID 21329304
N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23480600
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide
CID 18101534
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine
CID 174233588
2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 7145378
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 4882774
N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine
CID 21329321

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine (CID 3496272) is N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine is O=[N+]([O-])c1ccc(CSc2nc(Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine?
The InChIKey is VNNNPFIRIZJYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S/c27-26(28)16-8-5-14(6-9-16)12-31-22-24-18-4-2-1-3-17(18)21(25-22)23-15-7-10-19-20(11-15)30-13-29-19/h1-11H,12-13H2,(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine?
N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine has a molecular weight of 432.46 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine is sourced from PubChem (CID 3496272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).