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

C24H24N4OS — CID 3563938

IUPACN-(2-ethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C24H24N4OS/c1-2-19-10-6-7-13-22(19)26-23(29)18-30-17-20-16-25-28(21-11-4-3-5-12-21)24(20)27-14-8-9-15-27/h3-16H,2,17-18H2,1H3,(H,26,29)
InChIKeyRMOHSKMIMGDHGA-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.10
Rot. Bonds8

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

N-(2-ethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 3563938) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID3563938
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC NameN-(2-ethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C24H24N4OS/c1-2-19-10-6-7-13-22(19)26-23(29)18-30-17-20-16-25-28(21-11-4-3-5-12-21)24(20)27-14-8-9-15-27/h3-16H,2,17-18H2,1H3,(H,26,29)
InChIKeyRMOHSKMIMGDHGA-UHFFFAOYSA-N
XLogP5.10
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 3563938) is N-(2-ethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is CCc1ccccc1NC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of N-(2-ethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is RMOHSKMIMGDHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-2-19-10-6-7-13-22(19)26-23(29)18-30-17-20-16-25-28(21-11-4-3-5-12-21)24(20)27-14-8-9-15-27/h3-16H,2,17-18H2,1H3,(H,26,29).
What are the key properties of N-(2-ethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-(2-ethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 3563938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).