N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C23H22N6OS2 — CID 24592915

IUPACN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C23H22N6OS2/c1-4-28-22(19-11-8-12-31-19)26-27-23(28)32-14-20(30)25-21-18(13-24)15(2)16(3)29(21)17-9-6-5-7-10-17/h5-12H,4,14H2,1-3H3,(H,25,30)
InChIKeyFUZIRBSLPUIBBX-UHFFFAOYSA-N
MW462.60 g/mol
LogP5.04
Rot. Bonds7

About N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24592915) has the molecular formula C23H22N6OS2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID24592915
Molecular FormulaC23H22N6OS2
Molecular Weight462.60 g/mol
Exact Mass462.13
IUPAC NameN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C23H22N6OS2/c1-4-28-22(19-11-8-12-31-19)26-27-23(28)32-14-20(30)25-21-18(13-24)15(2)16(3)29(21)17-9-6-5-7-10-17/h5-12H,4,14H2,1-3H3,(H,25,30)
InChIKeyFUZIRBSLPUIBBX-UHFFFAOYSA-N
XLogP5.04
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16592423
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55493206
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46582929
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9268133
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16599562
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16591063
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 112815792
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24595824
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16597754
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 55493158
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 24593283

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24592915) is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)nnc1-c1cccs1.
What is the InChIKey of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is FUZIRBSLPUIBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS2/c1-4-28-22(19-11-8-12-31-19)26-27-23(28)32-14-20(30)25-21-18(13-24)15(2)16(3)29(21)17-9-6-5-7-10-17/h5-12H,4,14H2,1-3H3,(H,25,30).
What are the key properties of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 462.60 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24592915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).