2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide

C23H19N5O5S — CID 4789523

IUPAC2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2ccccc2c(=O)n1Nc1ccccc1
InChIInChI=1S/C23H19N5O5S/c1-33-20-12-11-16(28(31)32)13-19(20)24-21(29)14-34-23-25-18-10-6-5-9-17(18)22(30)27(23)26-15-7-3-2-4-8-15/h2-13,26H,14H2,1H3,(H,24,29)
InChIKeySCNYMURIZZBQSU-UHFFFAOYSA-N
MW477.50 g/mol
LogP3.92
Rot. Bonds8

About 2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide

2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide (PubChem CID 4789523) has the molecular formula C23H19N5O5S and a molecular weight of 477.50 g/mol. Its IUPAC name is 2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide
PubChem CID4789523
Molecular FormulaC23H19N5O5S
Molecular Weight477.50 g/mol
Exact Mass477.11
IUPAC Name2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2ccccc2c(=O)n1Nc1ccccc1
InChIInChI=1S/C23H19N5O5S/c1-33-20-12-11-16(28(31)32)13-19(20)24-21(29)14-34-23-25-18-10-6-5-9-17(18)22(30)27(23)26-15-7-3-2-4-8-15/h2-13,26H,14H2,1H3,(H,24,29)
InChIKeySCNYMURIZZBQSU-UHFFFAOYSA-N
XLogP3.92
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7558953
N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide
CID 4186213
methyl 2-(3-anilino-4-oxoquinazolin-2-yl)sulfanylacetate
CID 17415513
N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23879602
2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 17420196
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 46809343
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4782041
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35638396
N-(5-acetamido-2-methoxyphenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 55404752
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 8980185
3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 23745986

Frequently Asked Questions

What is the IUPAC name of 2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide (CID 4789523) is 2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2ccccc2c(=O)n1Nc1ccccc1.
What is the InChIKey of 2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide?
The InChIKey is SCNYMURIZZBQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5S/c1-33-20-12-11-16(28(31)32)13-19(20)24-21(29)14-34-23-25-18-10-6-5-9-17(18)22(30)27(23)26-15-7-3-2-4-8-15/h2-13,26H,14H2,1H3,(H,24,29).
What are the key properties of 2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide?
2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide has a molecular weight of 477.50 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 4789523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).