N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

C27H19N3O4S — CID 5202259

IUPACN-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nc2ccccc2c1=O
InChIInChI=1S/C27H19N3O4S/c1-2-13-30-26(34)20-9-5-6-10-22(20)29-27(30)35-15-23(31)28-16-11-12-19-21(14-16)25(33)18-8-4-3-7-17(18)24(19)32/h2-12,14H,1,13,15H2,(H,28,31)
InChIKeyCVHBDSASKQDFGF-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.09
Rot. Bonds6

About N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (PubChem CID 5202259) has the molecular formula C27H19N3O4S and a molecular weight of 481.53 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
PubChem CID5202259
Molecular FormulaC27H19N3O4S
Molecular Weight481.53 g/mol
Exact Mass481.11
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nc2ccccc2c1=O
InChIInChI=1S/C27H19N3O4S/c1-2-13-30-26(34)20-9-5-6-10-22(20)29-27(30)35-15-23(31)28-16-11-12-19-21(14-16)25(33)18-8-4-3-7-17(18)24(19)32/h2-12,14H,1,13,15H2,(H,28,31)
InChIKeyCVHBDSASKQDFGF-UHFFFAOYSA-N
XLogP4.09
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4809677
N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2309170
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 8015123
N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 4264727
N-(3-cyanophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2339916
N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 980221
N-(2,4-difluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2595690
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 9407562
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 28581508
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2632918
N-[3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 171855267

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (CID 5202259) is N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nc2ccccc2c1=O.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is CVHBDSASKQDFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4S/c1-2-13-30-26(34)20-9-5-6-10-22(20)29-27(30)35-15-23(31)28-16-11-12-19-21(14-16)25(33)18-8-4-3-7-17(18)24(19)32/h2-12,14H,1,13,15H2,(H,28,31).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 481.53 g/mol, XLogP of 4.09, 6 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-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 5202259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).