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

C21H22N2O2S2 — CID 2102349

IUPACN-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1
InChIInChI=1S/C21H22N2O2S2/c1-14-11-20(15(2)23(14)12-19-5-4-10-26-19)21(25)13-27-18-8-6-17(7-9-18)22-16(3)24/h4-11H,12-13H2,1-3H3,(H,22,24)
InChIKeyNZNOMCAXYCFZRC-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.15
Rot. Bonds7

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

N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 2102349) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID2102349
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC NameN-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1
InChIInChI=1S/C21H22N2O2S2/c1-14-11-20(15(2)23(14)12-19-5-4-10-26-19)21(25)13-27-18-8-6-17(7-9-18)22-16(3)24/h4-11H,12-13H2,1-3H3,(H,22,24)
InChIKeyNZNOMCAXYCFZRC-UHFFFAOYSA-N
XLogP5.15
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.15
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-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide (CID 2102349) is N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1.
What is the InChIKey of N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is NZNOMCAXYCFZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-14-11-20(15(2)23(14)12-19-5-4-10-26-19)21(25)13-27-18-8-6-17(7-9-18)22-16(3)24/h4-11H,12-13H2,1-3H3,(H,22,24).
What are the key properties of N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 398.55 g/mol, XLogP of 5.15, 7 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-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 2102349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).