2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide

C23H20N4O2S — CID 46526290

IUPAC2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
SMILESC=CCn1c(SC(C)C(=O)Nc2cccc3ncccc23)nc2ccccc2c1=O
InChIInChI=1S/C23H20N4O2S/c1-3-14-27-22(29)17-8-4-5-10-20(17)26-23(27)30-15(2)21(28)25-19-12-6-11-18-16(19)9-7-13-24-18/h3-13,15H,1,14H2,2H3,(H,25,28)
InChIKeyBZHJIGVCROARRX-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.25
Rot. Bonds6

About 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide

2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide (PubChem CID 46526290) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide.

Molecular Properties

Compound Name2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
PubChem CID46526290
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
SMILESC=CCn1c(SC(C)C(=O)Nc2cccc3ncccc23)nc2ccccc2c1=O
InChIInChI=1S/C23H20N4O2S/c1-3-14-27-22(29)17-8-4-5-10-20(17)26-23(27)30-15(2)21(28)25-19-12-6-11-18-16(19)9-7-13-24-18/h3-13,15H,1,14H2,2H3,(H,25,28)
InChIKeyBZHJIGVCROARRX-UHFFFAOYSA-N
XLogP4.25
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
N-(3-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234714
(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 8616048
(2R)-N-(5-chloro-2-pyridinyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 9407482
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51234712
(2S)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8752080
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234719
2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4814028
(2R)-2-(1-phenylimidazol-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 34854474
2-(1-phenylimidazol-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 42944877
N-naphthalen-1-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23970506
2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 9407437

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide?
The IUPAC name of 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide (CID 46526290) is 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide.
What is the SMILES notation for 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide?
The canonical SMILES for 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide is C=CCn1c(SC(C)C(=O)Nc2cccc3ncccc23)nc2ccccc2c1=O.
What is the InChIKey of 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide?
The InChIKey is BZHJIGVCROARRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-3-14-27-22(29)17-8-4-5-10-20(17)26-23(27)30-15(2)21(28)25-19-12-6-11-18-16(19)9-7-13-24-18/h3-13,15H,1,14H2,2H3,(H,25,28).
What are the key properties of 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide?
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide has a molecular weight of 416.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide is sourced from PubChem (CID 46526290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).