2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C20H17ClN2O2S — CID 70545853

IUPAC2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1ccc(SCc2ccc(Cl)cn2)cc1
InChIInChI=1S/C20H17ClN2O2S/c21-13-5-6-14(22-11-13)12-26-16-9-7-15(8-10-16)23-19(24)17-3-1-2-4-18(17)20(23)25/h5-11H,1-4,12H2
InChIKeyIOMNPIZIHFMALQ-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.77
Rot. Bonds4

About 2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 70545853) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID70545853
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1ccc(SCc2ccc(Cl)cn2)cc1
InChIInChI=1S/C20H17ClN2O2S/c21-13-5-6-14(22-11-13)12-26-16-9-7-15(8-10-16)23-19(24)17-3-1-2-4-18(17)20(23)25/h5-11H,1-4,12H2
InChIKeyIOMNPIZIHFMALQ-UHFFFAOYSA-N
XLogP4.77
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110543518
3-(4-Chlorophenylthio)-5-(2-pyridyl)-1-phenyl-1,2-dihydropyridin-2-one
CID 22319236
5-chloro-3-ethylsulfanyl-N-methyl-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide
CID 118216747
2-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 36542333
3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 36542816
2-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 46521113
3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 46674179
3-(3-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 55465289
N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55888833
2-(4-Chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 56522042
3-(2-Chlorophenyl)sulfanyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 60317665
N-[4-(2-chlorophenyl)sulfanylphenyl]-3-pyridin-2-ylpropanamide
CID 60600017

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 70545853) is 2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is O=C1C2=C(CCCC2)C(=O)N1c1ccc(SCc2ccc(Cl)cn2)cc1.
What is the InChIKey of 2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is IOMNPIZIHFMALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c21-13-5-6-14(22-11-13)12-26-16-9-7-15(8-10-16)23-19(24)17-3-1-2-4-18(17)20(23)25/h5-11H,1-4,12H2.
What are the key properties of 2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 384.89 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2-pyridinyl)methylsulfanyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 70545853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).