N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

C17H21N3O2S — CID 2696280

IUPACN-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C17H21N3O2S/c1-5-10-20-15(22)12-8-6-7-9-13(12)18-16(20)23-11-14(21)19-17(2,3)4/h5-9H,1,10-11H2,2-4H3,(H,19,21)
InChIKeyHRMVAVKBMDZKCY-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.59
Rot. Bonds5

About N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (PubChem CID 2696280) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
PubChem CID2696280
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C17H21N3O2S/c1-5-10-20-15(22)12-8-6-7-9-13(12)18-16(20)23-11-14(21)19-17(2,3)4/h5-9H,1,10-11H2,2-4H3,(H,19,21)
InChIKeyHRMVAVKBMDZKCY-UHFFFAOYSA-N
XLogP2.59
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.59
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

2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 111537026
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
N-[1-(2-chlorophenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 42980564
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407346
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-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4809677
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 28581508
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407347
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407348
N-(tert-butylcarbamoyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504682
4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide
CID 16537815

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (CID 2696280) is N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NC(C)(C)C)nc2ccccc2c1=O.
What is the InChIKey of N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is HRMVAVKBMDZKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-5-10-20-15(22)12-8-6-7-9-13(12)18-16(20)23-11-14(21)19-17(2,3)4/h5-9H,1,10-11H2,2-4H3,(H,19,21).
What are the key properties of N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 331.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2696280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).