3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione

C21H20ClNO3S — CID 110572747

IUPAC3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H20ClNO3S/c1-14-4-6-15(7-5-14)18-19(27-17-10-8-16(22)9-11-17)21(25)23(20(18)24)12-3-13-26-2/h4-11H,3,12-13H2,1-2H3
InChIKeyLIDRVUOQQTYCLC-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.56
Rot. Bonds7

About 3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110572747) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110572747
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H20ClNO3S/c1-14-4-6-15(7-5-14)18-19(27-17-10-8-16(22)9-11-17)21(25)23(20(18)24)12-3-13-26-2/h4-11H,3,12-13H2,1-2H3
InChIKeyLIDRVUOQQTYCLC-UHFFFAOYSA-N
XLogP4.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559547
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110549005
3-ethylsulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572748
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
1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549449
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110599397
3-(4-chlorophenyl)-4-ethylsulfanyl-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110569741
3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564363
3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione
CID 110560034
3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110573182
2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277810

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110572747) is 3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione is COCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is LIDRVUOQQTYCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-14-4-6-15(7-5-14)18-19(27-17-10-8-16(22)9-11-17)21(25)23(20(18)24)12-3-13-26-2/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 401.92 g/mol, XLogP of 4.56, 7 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-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110572747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).