1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine

C26H32N2S — CID 142105383

IUPAC1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine
SMILESC=C(N)c1c(C(C)C)c(Sc2cc(C)cc(CC)c2)n(Cc2ccccc2)c1C
InChIInChI=1S/C26H32N2S/c1-7-21-13-18(4)14-23(15-21)29-26-24(17(2)3)25(19(5)27)20(6)28(26)16-22-11-9-8-10-12-22/h8-15,17H,5,7,16,27H2,1-4,6H3
InChIKeySOYLEIABAFPXFR-UHFFFAOYSA-N
MW404.62 g/mol
LogP6.92
Rot. Bonds7

About 1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine

1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine (PubChem CID 142105383) has the molecular formula C26H32N2S and a molecular weight of 404.62 g/mol. Its IUPAC name is 1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine.

Molecular Properties

Compound Name1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine
PubChem CID142105383
Molecular FormulaC26H32N2S
Molecular Weight404.62 g/mol
Exact Mass404.23
IUPAC Name1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine
SMILESC=C(N)c1c(C(C)C)c(Sc2cc(C)cc(CC)c2)n(Cc2ccccc2)c1C
InChIInChI=1S/C26H32N2S/c1-7-21-13-18(4)14-23(15-21)29-26-24(17(2)3)25(19(5)27)20(6)28(26)16-22-11-9-8-10-12-22/h8-15,17H,5,7,16,27H2,1-4,6H3
InChIKeySOYLEIABAFPXFR-UHFFFAOYSA-N
XLogP6.92
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.62
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine?
The IUPAC name of 1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine (CID 142105383) is 1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine.
What is the SMILES notation for 1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine?
The canonical SMILES for 1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine is C=C(N)c1c(C(C)C)c(Sc2cc(C)cc(CC)c2)n(Cc2ccccc2)c1C.
What is the InChIKey of 1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine?
The InChIKey is SOYLEIABAFPXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2S/c1-7-21-13-18(4)14-23(15-21)29-26-24(17(2)3)25(19(5)27)20(6)28(26)16-22-11-9-8-10-12-22/h8-15,17H,5,7,16,27H2,1-4,6H3.
What are the key properties of 1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine?
1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine has a molecular weight of 404.62 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-5-(3-ethyl-5-methylphenyl)sulfanyl-2-methyl-4-propan-2-ylpyrrol-3-yl]ethenamine is sourced from PubChem (CID 142105383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).