N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

C22H24N2O2S2 — CID 8565517

IUPACN-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)cc1
InChIInChI=1S/C22H24N2O2S2/c1-15-13-21(16(2)24(15)11-10-19-5-4-12-27-19)22(26)14-28-20-8-6-18(7-9-20)23-17(3)25/h4-9,12-13H,10-11,14H2,1-3H3,(H,23,25)
InChIKeyXSUVKKAGEGBNBT-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.34
Rot. Bonds8

About N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 8565517) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID8565517
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC NameN-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)cc1
InChIInChI=1S/C22H24N2O2S2/c1-15-13-21(16(2)24(15)11-10-19-5-4-12-27-19)22(26)14-28-20-8-6-18(7-9-20)23-17(3)25/h4-9,12-13H,10-11,14H2,1-3H3,(H,23,25)
InChIKeyXSUVKKAGEGBNBT-UHFFFAOYSA-N
XLogP5.34
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide (CID 8565517) is N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)cc1.
What is the InChIKey of N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is XSUVKKAGEGBNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c1-15-13-21(16(2)24(15)11-10-19-5-4-12-27-19)22(26)14-28-20-8-6-18(7-9-20)23-17(3)25/h4-9,12-13H,10-11,14H2,1-3H3,(H,23,25).
What are the key properties of N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 412.58 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 8565517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).