4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C22H20ClN3O2S2 — CID 135471825

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C22H20ClN3O2S2/c23-17-5-7-19(8-6-17)29-13-18-11-20(27)25-22(24-18)30-14-21(28)26-10-9-15-3-1-2-4-16(15)12-26/h1-8,11H,9-10,12-14H2,(H,24,25,27)
InChIKeyRYTXRHHOKVZXEY-UHFFFAOYSA-N
MW458.01 g/mol
LogP4.39
Rot. Bonds6

About 4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135471825) has the molecular formula C22H20ClN3O2S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135471825
Molecular FormulaC22H20ClN3O2S2
Molecular Weight458.01 g/mol
Exact Mass457.07
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C22H20ClN3O2S2/c23-17-5-7-19(8-6-17)29-13-18-11-20(27)25-22(24-18)30-14-21(28)26-10-9-15-3-1-2-4-16(15)12-26/h1-8,11H,9-10,12-14H2,(H,24,25,27)
InChIKeyRYTXRHHOKVZXEY-UHFFFAOYSA-N
XLogP4.39
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 146025450
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536495
ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 136686998
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2359177
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 2099144
2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135717587
2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 135399218
4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135896086
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
CID 8635570
methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780715
[5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 50929198
3-(6-chloroindazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 75538330

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135471825) is 4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is O=C(CSc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1)N1CCc2ccccc2C1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is RYTXRHHOKVZXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S2/c23-17-5-7-19(8-6-17)29-13-18-11-20(27)25-22(24-18)30-14-21(28)26-10-9-15-3-1-2-4-16(15)12-26/h1-8,11H,9-10,12-14H2,(H,24,25,27).
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 458.01 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135471825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).