3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C21H20ClNO3S — CID 110551304

IUPAC3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C21H20ClNO3S/c1-13(2)12-26-16-8-4-14(5-9-16)18-19(21(25)23(3)20(18)24)27-17-10-6-15(22)7-11-17/h4-11,13H,12H2,1-3H3
InChIKeySMHIAHLHNQPKAW-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.88
Rot. Bonds6

About 3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110551304) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110551304
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C21H20ClNO3S/c1-13(2)12-26-16-8-4-14(5-9-16)18-19(21(25)23(3)20(18)24)27-17-10-6-15(22)7-11-17/h4-11,13H,12H2,1-3H3
InChIKeySMHIAHLHNQPKAW-UHFFFAOYSA-N
XLogP4.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.88
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-(2-methylpropoxy)phenyl]-1-propan-2-ylpyrrole-2,5-dione
CID 110551619
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551265
1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110551306
3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110551164
1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551672
1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551728
3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544215
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110551025
3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569929
3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571960
3-(4-chlorophenyl)sulfanyl-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110547726

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110551304) is 3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CC(C)COc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(C)C2=O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is SMHIAHLHNQPKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-13(2)12-26-16-8-4-14(5-9-16)18-19(21(25)23(3)20(18)24)27-17-10-6-15(22)7-11-17/h4-11,13H,12H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 401.92 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110551304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).