3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C26H22ClN3O2S — CID 46925123

IUPAC3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)N1CCCc2ccccc21
InChIInChI=1S/C26H22ClN3O2S/c27-20-10-5-7-18(15-20)16-30-25(32)21-11-2-3-12-22(21)28-26(30)33-17-24(31)29-14-6-9-19-8-1-4-13-23(19)29/h1-5,7-8,10-13,15H,6,9,14,16-17H2
InChIKeyHUSMTUAMZWFYMY-UHFFFAOYSA-N
MW476.00 g/mol
LogP5.17
Rot. Bonds5

About 3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 46925123) has the molecular formula C26H22ClN3O2S and a molecular weight of 476.00 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID46925123
Molecular FormulaC26H22ClN3O2S
Molecular Weight476.00 g/mol
Exact Mass475.11
IUPAC Name3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)N1CCCc2ccccc21
InChIInChI=1S/C26H22ClN3O2S/c27-20-10-5-7-18(15-20)16-30-25(32)21-11-2-3-12-22(21)28-26(30)33-17-24(31)29-14-6-9-19-8-1-4-13-23(19)29/h1-5,7-8,10-13,15H,6,9,14,16-17H2
InChIKeyHUSMTUAMZWFYMY-UHFFFAOYSA-N
XLogP5.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-(3-chlorophenyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2081724
6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4819101
3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 46329692
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533100
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925137
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2161219
2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 27971728
2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 46925198
2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide
CID 46925190
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
CID 3532320
N-[(3-chlorophenyl)methyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 55391390

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 46925123) is 3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)N1CCCc2ccccc21.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is HUSMTUAMZWFYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2S/c27-20-10-5-7-18(15-20)16-30-25(32)21-11-2-3-12-22(21)28-26(30)33-17-24(31)29-14-6-9-19-8-1-4-13-23(19)29/h1-5,7-8,10-13,15H,6,9,14,16-17H2.
What are the key properties of 3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 476.00 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 46925123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).