4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide

C19H24N2O2S — CID 31439511

IUPAC4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCCSCc2ccc(C)cc2)c1C
InChIInChI=1S/C19H24N2O2S/c1-12-5-7-16(8-6-12)11-24-10-9-20-19(23)18-13(2)17(15(4)22)14(3)21-18/h5-8,21H,9-11H2,1-4H3,(H,20,23)
InChIKeyHNSIZCMJWSOYOH-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.81
Rot. Bonds7

About 4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide

4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 31439511) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide
PubChem CID31439511
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCCSCc2ccc(C)cc2)c1C
InChIInChI=1S/C19H24N2O2S/c1-12-5-7-16(8-6-12)11-24-10-9-20-19(23)18-13(2)17(15(4)22)14(3)21-18/h5-8,21H,9-11H2,1-4H3,(H,20,23)
InChIKeyHNSIZCMJWSOYOH-UHFFFAOYSA-N
XLogP3.81
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 38993918
5-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 119246100
ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate
CID 26247512
4-acetyl-3,5-dimethyl-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide
CID 51332477
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 32964700
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9470309
4-acetyl-N-cyclopropyl-3,5-dimethyl-N-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 32589793
4-acetyl-3,5-dimethyl-N-[2-(methylamino)-2-oxoethyl]-1H-pyrrole-2-carboxamide
CID 32895816
4-acetyl-3,5-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 17402412

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide (CID 31439511) is 4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)NCCSCc2ccc(C)cc2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is HNSIZCMJWSOYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-12-5-7-16(8-6-12)11-24-10-9-20-19(23)18-13(2)17(15(4)22)14(3)21-18/h5-8,21H,9-11H2,1-4H3,(H,20,23).
What are the key properties of 4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 31439511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).