N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

C27H25N3O2S — CID 41255152

IUPACN-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C27H25N3O2S/c1-2-17-30-26(32)22-15-9-10-16-23(22)29-27(30)33-19-25(31)28-24(21-13-7-4-8-14-21)18-20-11-5-3-6-12-20/h2-16,24H,1,17-19H2,(H,28,31)/t24-/m0/s1
InChIKeyBTGIBXIBMXVEHB-DEOSSOPVSA-N
MW455.58 g/mol
LogP4.77
Rot. Bonds9

About N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (PubChem CID 41255152) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
PubChem CID41255152
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC NameN-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C27H25N3O2S/c1-2-17-30-26(32)22-15-9-10-16-23(22)29-27(30)33-19-25(31)28-24(21-13-7-4-8-14-21)18-20-11-5-3-6-12-20/h2-16,24H,1,17-19H2,(H,28,31)/t24-/m0/s1
InChIKeyBTGIBXIBMXVEHB-DEOSSOPVSA-N
XLogP4.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.77
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-(4-ethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407346
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
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
N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407357
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407348
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407347
N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4809677
N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 5202259
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27944082

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (CID 41255152) is N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is BTGIBXIBMXVEHB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-2-17-30-26(32)22-15-9-10-16-23(22)29-27(30)33-19-25(31)28-24(21-13-7-4-8-14-21)18-20-11-5-3-6-12-20/h2-16,24H,1,17-19H2,(H,28,31)/t24-/m0/s1.
What are the key properties of N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 455.58 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1,2-diphenylethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 41255152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).