6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide

C22H23N5O5S — CID 55427442

IUPAC6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
SMILESNC(=O)CCCCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H23N5O5S/c23-19(28)8-2-1-5-13-26-21(30)17-6-3-4-7-18(17)25-22(26)33-14-20(29)24-15-9-11-16(12-10-15)27(31)32/h3-4,6-7,9-12H,1-2,5,8,13-14H2,(H2,23,28)(H,24,29)
InChIKeyZNFCFXDOBNMQOI-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.08
Rot. Bonds11

About 6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide

6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide (PubChem CID 55427442) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide.

Molecular Properties

Compound Name6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
PubChem CID55427442
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
SMILESNC(=O)CCCCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H23N5O5S/c23-19(28)8-2-1-5-13-26-21(30)17-6-3-4-7-18(17)25-22(26)33-14-20(29)24-15-9-11-16(12-10-15)27(31)32/h3-4,6-7,9-12H,1-2,5,8,13-14H2,(H2,23,28)(H,24,29)
InChIKeyZNFCFXDOBNMQOI-UHFFFAOYSA-N
XLogP3.08
TPSA150.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2385692
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273
N-(4-nitrophenyl)-6-(4-oxoquinazolin-3-yl)hexanamide
CID 4904289
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 55305652
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 35975457
N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35638396
6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 55490910
3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
CID 7582870
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 16534790
N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803428
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
The IUPAC name of 6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide (CID 55427442) is 6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide.
What is the SMILES notation for 6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
The canonical SMILES for 6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide is NC(=O)CCCCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O.
What is the InChIKey of 6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
The InChIKey is ZNFCFXDOBNMQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c23-19(28)8-2-1-5-13-26-21(30)17-6-3-4-7-18(17)25-22(26)33-14-20(29)24-15-9-11-16(12-10-15)27(31)32/h3-4,6-7,9-12H,1-2,5,8,13-14H2,(H2,23,28)(H,24,29).
What are the key properties of 6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide has a molecular weight of 469.52 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide is sourced from PubChem (CID 55427442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).