7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one

C23H22ClN3O2S — CID 4790910

IUPAC7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SC(C)C(=O)N2CCCc3ccccc32)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H22ClN3O2S/c1-3-12-27-22(29)18-11-10-17(24)14-19(18)25-23(27)30-15(2)21(28)26-13-6-8-16-7-4-5-9-20(16)26/h3-5,7,9-11,14-15H,1,6,8,12-13H2,2H3
InChIKeyYDKVAKMORIRKFM-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.70
Rot. Bonds5

About 7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one

7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 4790910) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is 7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
PubChem CID4790910
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SC(C)C(=O)N2CCCc3ccccc32)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H22ClN3O2S/c1-3-12-27-22(29)18-11-10-17(24)14-19(18)25-23(27)30-15(2)21(28)26-13-6-8-16-7-4-5-9-20(16)26/h3-5,7,9-11,14-15H,1,6,8,12-13H2,2H3
InChIKeyYDKVAKMORIRKFM-UHFFFAOYSA-N
XLogP4.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4819101
2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one
CID 16510979
(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 40795255
3-[(2-chlorophenyl)methyl]-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42898720
2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 40804022
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 4819988
methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
CID 7691801
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 24650827
(2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclopropylpropanamide
CID 7691782
methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16504773
(2R)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 9407484
6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2487800

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one (CID 4790910) is 7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one is C=CCn1c(SC(C)C(=O)N2CCCc3ccccc32)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The InChIKey is YDKVAKMORIRKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-3-12-27-22(29)18-11-10-17(24)14-19(18)25-23(27)30-15(2)21(28)26-13-6-8-16-7-4-5-9-20(16)26/h3-5,7,9-11,14-15H,1,6,8,12-13H2,2H3.
What are the key properties of 7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 439.97 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 4790910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).