(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide

C17H21N3O2S — CID 8726103

IUPAC(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C(C)C
InChIInChI=1S/C17H21N3O2S/c1-5-10-18-15(21)12(4)23-17-19-14-9-7-6-8-13(14)16(22)20(17)11(2)3/h5-9,11-12H,1,10H2,2-4H3,(H,18,21)/t12-/m0/s1
InChIKeyBURAZILJXSNYJA-LBPRGKRZSA-N
MW331.44 g/mol
LogP2.76
Rot. Bonds6

About (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide

(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide (PubChem CID 8726103) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
PubChem CID8726103
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C(C)C
InChIInChI=1S/C17H21N3O2S/c1-5-10-18-15(21)12(4)23-17-19-14-9-7-6-8-13(14)16(22)20(17)11(2)3/h5-9,11-12H,1,10H2,2-4H3,(H,18,21)/t12-/m0/s1
InChIKeyBURAZILJXSNYJA-LBPRGKRZSA-N
XLogP2.76
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.76
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-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51235207
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 46623488
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 42896909
(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726289
methyl 3-[4-oxo-2-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 9000552
(2R)-N-[(2-chlorophenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726183
(2R)-N-(ethylcarbamoyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 2639363
diethyl-[2-[4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazolin-3-yl]ethyl]azanium
CID 8882771
N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 46621558
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427800
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235119
(2R)-N-(2-fluorophenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide (CID 8726103) is (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C(C)C.
What is the InChIKey of (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide?
The InChIKey is BURAZILJXSNYJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-5-10-18-15(21)12(4)23-17-19-14-9-7-6-8-13(14)16(22)20(17)11(2)3/h5-9,11-12H,1,10H2,2-4H3,(H,18,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide?
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide has a molecular weight of 331.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 8726103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).