2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C21H20N4OS2 — CID 3237996

IUPAC2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccs1
InChIInChI=1S/C21H20N4OS2/c26-20(22-14-19-9-6-12-28-19)16-27-15-17-13-23-25(18-7-2-1-3-8-18)21(17)24-10-4-5-11-24/h1-13H,14-16H2,(H,22,26)
InChIKeyNPRCWFGQYHVWIU-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.27
Rot. Bonds8

About 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3237996) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3237996
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccs1
InChIInChI=1S/C21H20N4OS2/c26-20(22-14-19-9-6-12-28-19)16-27-15-17-13-23-25(18-7-2-1-3-8-18)21(17)24-10-4-5-11-24/h1-13H,14-16H2,(H,22,26)
InChIKeyNPRCWFGQYHVWIU-UHFFFAOYSA-N
XLogP4.27
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1081370
2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3239021
N-(2-morpholin-4-ylethyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)acetamide
CID 3240440
N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4063703
N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4063705
1-(4-Benzylpiperazin-1-YL)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)ethan-1-one
CID 9550766
N-(2,4-Dimethylphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16011448
N-(2,6-Dimethylphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16016745
N-[(4-Methylphenyl)methyl]-3-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)propanamide
CID 16016774
N-[(2-Methylphenyl)methyl]-3-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)propanamide
CID 16016776
N-Butyl-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 22511697
N-(3-(5-(2H-tetrazol-5-yl)-2-(2-(thiophen-2-yl)ethylamino)pyrimidin-4-ylamino)phenyl)-N-methylacetamide
CID 44579061

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3237996) is 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide is O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccs1.
What is the InChIKey of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is NPRCWFGQYHVWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c26-20(22-14-19-9-6-12-28-19)16-27-15-17-13-23-25(18-7-2-1-3-8-18)21(17)24-10-4-5-11-24/h1-13H,14-16H2,(H,22,26).
What are the key properties of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 408.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3237996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).