1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

C23H18ClNO4S — CID 110567546

IUPAC1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(SCc2ccco2)C(=O)N(c2ccc(Cl)cc2C)C1=O
InChIInChI=1S/C23H18ClNO4S/c1-14-12-15(24)9-10-18(14)25-22(26)20(17-7-3-4-8-19(17)28-2)21(23(25)27)30-13-16-6-5-11-29-16/h3-12H,13H2,1-2H3
InChIKeyONTPDCMSMRCUBN-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.47
Rot. Bonds6

About 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110567546) has the molecular formula C23H18ClNO4S and a molecular weight of 439.92 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110567546
Molecular FormulaC23H18ClNO4S
Molecular Weight439.92 g/mol
Exact Mass439.06
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(SCc2ccco2)C(=O)N(c2ccc(Cl)cc2C)C1=O
InChIInChI=1S/C23H18ClNO4S/c1-14-12-15(24)9-10-18(14)25-22(26)20(17-7-3-4-8-19(17)28-2)21(23(25)27)30-13-16-6-5-11-29-16/h3-12H,13H2,1-2H3
InChIKeyONTPDCMSMRCUBN-UHFFFAOYSA-N
XLogP5.47
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567796
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567547
3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566858
1-(4-chloro-2-methylphenyl)-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110547908
1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567016
1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573584
1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110565157
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110545784
1-(2,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110549982
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110564864
3-ethylsulfanyl-1-(furan-2-ylmethyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565616
3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542587

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110567546) is 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(SCc2ccco2)C(=O)N(c2ccc(Cl)cc2C)C1=O.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is ONTPDCMSMRCUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO4S/c1-14-12-15(24)9-10-18(14)25-22(26)20(17-7-3-4-8-19(17)28-2)21(23(25)27)30-13-16-6-5-11-29-16/h3-12H,13H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 439.92 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110567546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).