N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide

C24H18N4O5S — CID 2094457

IUPACN-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide
SMILESCc1ccc(-n2c(SCC(=O)NC(=O)c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H18N4O5S/c1-15-9-11-17(12-10-15)27-23(31)19-7-2-3-8-20(19)25-24(27)34-14-21(29)26-22(30)16-5-4-6-18(13-16)28(32)33/h2-13H,14H2,1H3,(H,26,29,30)
InChIKeyCAYICFHLNTWFIH-UHFFFAOYSA-N
MW474.50 g/mol
LogP3.65
Rot. Bonds6

About N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide

N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide (PubChem CID 2094457) has the molecular formula C24H18N4O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide
PubChem CID2094457
Molecular FormulaC24H18N4O5S
Molecular Weight474.50 g/mol
Exact Mass474.10
IUPAC NameN-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide
SMILESCc1ccc(-n2c(SCC(=O)NC(=O)c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H18N4O5S/c1-15-9-11-17(12-10-15)27-23(31)19-7-2-3-8-20(19)25-24(27)34-14-21(29)26-22(30)16-5-4-6-18(13-16)28(32)33/h2-13H,14H2,1H3,(H,26,29,30)
InChIKeyCAYICFHLNTWFIH-UHFFFAOYSA-N
XLogP3.65
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.65
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

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4508338
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 23989822
N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide
CID 3588965
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
3-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112802334
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23903462
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491410
2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2385692

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide (CID 2094457) is N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide is Cc1ccc(-n2c(SCC(=O)NC(=O)c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide?
The InChIKey is CAYICFHLNTWFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O5S/c1-15-9-11-17(12-10-15)27-23(31)19-7-2-3-8-20(19)25-24(27)34-14-21(29)26-22(30)16-5-4-6-18(13-16)28(32)33/h2-13H,14H2,1H3,(H,26,29,30).
What are the key properties of N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide?
N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide has a molecular weight of 474.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide is sourced from PubChem (CID 2094457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).