2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C20H19Cl2NO2S — CID 4840926

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSCc2ccc(Cl)cc2Cl)c(C)n1Cc1ccco1
InChIInChI=1S/C20H19Cl2NO2S/c1-13-8-18(14(2)23(13)10-17-4-3-7-25-17)20(24)12-26-11-15-5-6-16(21)9-19(15)22/h3-9H,10-12H2,1-2H3
InChIKeyVBHAWGDYPXGFFN-UHFFFAOYSA-N
MW408.35 g/mol
LogP6.17
Rot. Bonds7

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 4840926) has the molecular formula C20H19Cl2NO2S and a molecular weight of 408.35 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID4840926
Molecular FormulaC20H19Cl2NO2S
Molecular Weight408.35 g/mol
Exact Mass407.05
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSCc2ccc(Cl)cc2Cl)c(C)n1Cc1ccco1
InChIInChI=1S/C20H19Cl2NO2S/c1-13-8-18(14(2)23(13)10-17-4-3-7-25-17)20(24)12-26-11-15-5-6-16(21)9-19(15)22/h3-9H,10-12H2,1-2H3
InChIKeyVBHAWGDYPXGFFN-UHFFFAOYSA-N
XLogP6.17
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.35
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 4840926) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSCc2ccc(Cl)cc2Cl)c(C)n1Cc1ccco1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is VBHAWGDYPXGFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO2S/c1-13-8-18(14(2)23(13)10-17-4-3-7-25-17)20(24)12-26-11-15-5-6-16(21)9-19(15)22/h3-9H,10-12H2,1-2H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 408.35 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 4840926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).