N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide

C25H17N3O4S — CID 4264727

IUPACN-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nc2ccccc2c1=O
InChIInChI=1S/C25H17N3O4S/c1-28-24(32)18-8-4-5-9-20(18)27-25(28)33-13-21(29)26-14-10-11-17-19(12-14)23(31)16-7-3-2-6-15(16)22(17)30/h2-12H,13H2,1H3,(H,26,29)
InChIKeyQDMDCNXGBOVVDC-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.44
Rot. Bonds4

About N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide

N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide (PubChem CID 4264727) has the molecular formula C25H17N3O4S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
PubChem CID4264727
Molecular FormulaC25H17N3O4S
Molecular Weight455.50 g/mol
Exact Mass455.09
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nc2ccccc2c1=O
InChIInChI=1S/C25H17N3O4S/c1-28-24(32)18-8-4-5-9-20(18)27-25(28)33-13-21(29)26-14-10-11-17-19(12-14)23(31)16-7-3-2-6-15(16)22(17)30/h2-12H,13H2,1H3,(H,26,29)
InChIKeyQDMDCNXGBOVVDC-UHFFFAOYSA-N
XLogP3.44
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 864135
N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 5202259
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 16532042
2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 23099684
N-(9,10-dioxoanthracen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 5034835
ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155371
N-ethyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3895819
N-(2,6-diethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7421338
N-(3-methylbutan-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 51140960
N-(4-fluoro-2-methylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 46925055
2-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 53489643
N-[3-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]phenyl]acetamide
CID 39860948

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide (CID 4264727) is N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide is Cn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nc2ccccc2c1=O.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The InChIKey is QDMDCNXGBOVVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4S/c1-28-24(32)18-8-4-5-9-20(18)27-25(28)33-13-21(29)26-14-10-11-17-19(12-14)23(31)16-7-3-2-6-15(16)22(17)30/h2-12H,13H2,1H3,(H,26,29).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide has a molecular weight of 455.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 4264727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).