N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

C23H25N3O2S — CID 9407347

IUPACN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)N[C@H](C)c2ccc(C)c(C)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H25N3O2S/c1-5-12-26-22(28)19-8-6-7-9-20(19)25-23(26)29-14-21(27)24-17(4)18-11-10-15(2)16(3)13-18/h5-11,13,17H,1,12,14H2,2-4H3,(H,24,27)/t17-/m1/s1
InChIKeyYZDHBFJXQOEKQU-QGZVFWFLSA-N
MW407.54 g/mol
LogP4.17
Rot. Bonds7

About N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (PubChem CID 9407347) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
PubChem CID9407347
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)N[C@H](C)c2ccc(C)c(C)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H25N3O2S/c1-5-12-26-22(28)19-8-6-7-9-20(19)25-23(26)29-14-21(27)24-17(4)18-11-10-15(2)16(3)13-18/h5-11,13,17H,1,12,14H2,2-4H3,(H,24,27)/t17-/m1/s1
InChIKeyYZDHBFJXQOEKQU-QGZVFWFLSA-N
XLogP4.17
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407348
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407346
N-[1-(2-chlorophenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 42980564
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 16537789
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407567
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8981367
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
N-[(1S)-1-phenylethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251190
N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 41255152
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 8015123
N-(1-naphthalen-2-ylethyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 16535578
2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 41176724

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (CID 9407347) is N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)N[C@H](C)c2ccc(C)c(C)c2)nc2ccccc2c1=O.
What is the InChIKey of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is YZDHBFJXQOEKQU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-5-12-26-22(28)19-8-6-7-9-20(19)25-23(26)29-14-21(27)24-17(4)18-11-10-15(2)16(3)13-18/h5-11,13,17H,1,12,14H2,2-4H3,(H,24,27)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 407.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 9407347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).