N-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

C23H24N2O3S — CID 2083535

IUPACN-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCOc1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1
InChIInChI=1S/C23H24N2O3S/c1-15-13-22(16(2)25(15)19-7-9-20(28-4)10-8-19)23(27)14-29-21-11-5-18(6-12-21)24-17(3)26/h5-13H,14H2,1-4H3,(H,24,26)
InChIKeyTZKOVSFOMCKHCS-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.04
Rot. Bonds7

About N-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

N-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 2083535) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID2083535
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC NameN-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCOc1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1
InChIInChI=1S/C23H24N2O3S/c1-15-13-22(16(2)25(15)19-7-9-20(28-4)10-8-19)23(27)14-29-21-11-5-18(6-12-21)24-17(3)26/h5-13H,14H2,1-4H3,(H,24,26)
InChIKeyTZKOVSFOMCKHCS-UHFFFAOYSA-N
XLogP5.04
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide (CID 2083535) is N-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide is COc1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1.
What is the InChIKey of N-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is TZKOVSFOMCKHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-15-13-22(16(2)25(15)19-7-9-20(28-4)10-8-19)23(27)14-29-21-11-5-18(6-12-21)24-17(3)26/h5-13H,14H2,1-4H3,(H,24,26).
What are the key properties of N-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
N-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 408.52 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 2083535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).