N-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide

C21H21N3O3S — CID 55979719

IUPACN-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)Nc2cccc(-n3cccc3)c2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-19-9-7-16(8-10-19)22-20(25)14-28-15-21(26)23-17-5-4-6-18(13-17)24-11-2-3-12-24/h2-13H,14-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyPLCMCRVOQHTUMA-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.80
Rot. Bonds8

About N-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide

N-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide (PubChem CID 55979719) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide
PubChem CID55979719
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)Nc2cccc(-n3cccc3)c2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-19-9-7-16(8-10-19)22-20(25)14-28-15-21(26)23-17-5-4-6-18(13-17)24-11-2-3-12-24/h2-13H,14-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyPLCMCRVOQHTUMA-UHFFFAOYSA-N
XLogP3.80
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
3-oxo-N-(3-pyrrol-1-ylphenyl)butanamide
CID 61248263
N-(4-methoxyphenyl)-2-[2-(4-methylsulfanylanilino)-2-oxoethyl]sulfanylacetamide
CID 27365283
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 7746783
N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 7973630
N-(4-methoxyphenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 40589293
N-[3-(4-methoxyphenyl)propyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 55920650
2-(4-aminobutylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 82180185
N-(4-methoxyphenyl)-4-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzamide
CID 31910662
(2S)-2-methoxy-N-(3-pyrrol-1-ylphenyl)propanamide
CID 95287186
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9164992

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide (CID 55979719) is N-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide is COc1ccc(NC(=O)CSCC(=O)Nc2cccc(-n3cccc3)c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide?
The InChIKey is PLCMCRVOQHTUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-27-19-9-7-16(8-10-19)22-20(25)14-28-15-21(26)23-17-5-4-6-18(13-17)24-11-2-3-12-24/h2-13H,14-15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide?
N-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide has a molecular weight of 395.48 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[2-oxo-2-(3-pyrrol-1-ylanilino)ethyl]sulfanylacetamide is sourced from PubChem (CID 55979719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).