N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide

C23H23N3O5S — CID 29128638

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide
SMILESC=CCOc1ccc2nc(C)n(-c3ccc(C(=O)N[C@H]4CCS(=O)(=O)C4)cc3)c(=O)c2c1
InChIInChI=1S/C23H23N3O5S/c1-3-11-31-19-8-9-21-20(13-19)23(28)26(15(2)24-21)18-6-4-16(5-7-18)22(27)25-17-10-12-32(29,30)14-17/h3-9,13,17H,1,10-12,14H2,2H3,(H,25,27)/t17-/m0/s1
InChIKeyODFXFOSZGNTLDL-KRWDZBQOSA-N
MW453.52 g/mol
LogP2.18
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide (PubChem CID 29128638) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide
PubChem CID29128638
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide
SMILESC=CCOc1ccc2nc(C)n(-c3ccc(C(=O)N[C@H]4CCS(=O)(=O)C4)cc3)c(=O)c2c1
InChIInChI=1S/C23H23N3O5S/c1-3-11-31-19-8-9-21-20(13-19)23(28)26(15(2)24-21)18-6-4-16(5-7-18)22(27)25-17-10-12-32(29,30)14-17/h3-9,13,17H,1,10-12,14H2,2H3,(H,25,27)/t17-/m0/s1
InChIKeyODFXFOSZGNTLDL-KRWDZBQOSA-N
XLogP2.18
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 29135509
3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide
CID 94824234
4-(2-methyl-4-oxo-6-phenylmethoxyquinazolin-3-yl)benzoic acid
CID 42581400
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide
CID 92886823
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
N-[(3S)-1,1-dioxothiolan-3-yl]-4-propan-2-yloxybenzamide
CID 7164305
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656970
4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid
CID 2214505
N-(5-hydroxypentyl)-3-[2-methyl-6-(2-methylprop-2-enoxy)-4-oxoquinazolin-3-yl]benzamide
CID 29129727
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide (CID 29128638) is N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide is C=CCOc1ccc2nc(C)n(-c3ccc(C(=O)N[C@H]4CCS(=O)(=O)C4)cc3)c(=O)c2c1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide?
The InChIKey is ODFXFOSZGNTLDL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-3-11-31-19-8-9-21-20(13-19)23(28)26(15(2)24-21)18-6-4-16(5-7-18)22(27)25-17-10-12-32(29,30)14-17/h3-9,13,17H,1,10-12,14H2,2H3,(H,25,27)/t17-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide has a molecular weight of 453.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methyl-4-oxo-6-prop-2-enoxyquinazolin-3-yl)benzamide is sourced from PubChem (CID 29128638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).