N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

C23H25N3O2S — CID 8015123

IUPACN-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc([C@@H](C)CC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C23H25N3O2S/c1-4-14-26-22(28)19-8-6-7-9-20(19)25-23(26)29-15-21(27)24-18-12-10-17(11-13-18)16(3)5-2/h4,6-13,16H,1,5,14-15H2,2-3H3,(H,24,27)/t16-/m0/s1
InChIKeyHTSIPULZOZDSAI-INIZCTEOSA-N
MW407.54 g/mol
LogP4.83
Rot. Bonds8

About N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (PubChem CID 8015123) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
PubChem CID8015123
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc([C@@H](C)CC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C23H25N3O2S/c1-4-14-26-22(28)19-8-6-7-9-20(19)25-23(26)29-15-21(27)24-18-12-10-17(11-13-18)16(3)5-2/h4,6-13,16H,1,5,14-15H2,2-3H3,(H,24,27)/t16-/m0/s1
InChIKeyHTSIPULZOZDSAI-INIZCTEOSA-N
XLogP4.83
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.83
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

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CID 980221
N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 5202259
N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059664
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CID 9407346
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CID 9407562
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CID 17136364
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171496
N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2309170
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (CID 8015123) is N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc([C@@H](C)CC)cc2)nc2ccccc2c1=O.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is HTSIPULZOZDSAI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-4-14-26-22(28)19-8-6-7-9-20(19)25-23(26)29-15-21(27)24-18-12-10-17(11-13-18)16(3)5-2/h4,6-13,16H,1,5,14-15H2,2-3H3,(H,24,27)/t16-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 407.54 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 8015123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).