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

C22H20ClN3O2S — CID 4819101

IUPAC6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C22H20ClN3O2S/c1-2-11-26-21(28)17-13-16(23)9-10-18(17)24-22(26)29-14-20(27)25-12-5-7-15-6-3-4-8-19(15)25/h2-4,6,8-10,13H,1,5,7,11-12,14H2
InChIKeyHKBBUUUYLNOISJ-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.31
Rot. Bonds5

About 6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one

6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 4819101) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
PubChem CID4819101
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C22H20ClN3O2S/c1-2-11-26-21(28)17-13-16(23)9-10-18(17)24-22(26)29-14-20(27)25-12-5-7-15-6-3-4-8-19(15)25/h2-4,6,8-10,13H,1,5,7,11-12,14H2
InChIKeyHKBBUUUYLNOISJ-UHFFFAOYSA-N
XLogP4.31
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one with MolForge

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Related Compounds

3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 46925123
7-chloro-2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4790910
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-prop-2-enylpyrido[2,3-d]pyrimidin-4-one
CID 22580133
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4819183
6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2488009
6-chloro-3-(2,4-difluorophenyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 41148502
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclooctylacetamide
CID 2487939
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 769355
3-(3-chlorophenyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2081724
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 16502774
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 16537905

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one (CID 4819101) is 6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The InChIKey is HKBBUUUYLNOISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-2-11-26-21(28)17-13-16(23)9-10-18(17)24-22(26)29-14-20(27)25-12-5-7-15-6-3-4-8-19(15)25/h2-4,6,8-10,13H,1,5,7,11-12,14H2.
What are the key properties of 6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one?
6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 425.94 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 4819101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).