ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

C19H21N5O3S — CID 55493848

IUPACethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Sc3nncn3C)cc2)c1C
InChIInChI=1S/C19H21N5O3S/c1-5-27-18(26)15-11(2)16(21-12(15)3)17(25)22-13-6-8-14(9-7-13)28-19-23-20-10-24(19)4/h6-10,21H,5H2,1-4H3,(H,22,25)
InChIKeyWBBYULMSEYITDG-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.34
Rot. Bonds6

About ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 55493848) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID55493848
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Nameethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Sc3nncn3C)cc2)c1C
InChIInChI=1S/C19H21N5O3S/c1-5-27-18(26)15-11(2)16(21-12(15)3)17(25)22-13-6-8-14(9-7-13)28-19-23-20-10-24(19)4/h6-10,21H,5H2,1-4H3,(H,22,25)
InChIKeyWBBYULMSEYITDG-UHFFFAOYSA-N
XLogP3.34
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2513676
ethyl 2,4-dimethyl-5-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7514176
ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27902152
ethyl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 26173698
ethyl 5-[[1-(2-methoxyethyl)indol-5-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51129932
ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 56559236
3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide
CID 55493699
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55501140
5-(methoxymethyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]furan-2-carboxamide
CID 78835799
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
ethyl 2,4-dimethyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55766227

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 55493848) is ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Sc3nncn3C)cc2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is WBBYULMSEYITDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-5-27-18(26)15-11(2)16(21-12(15)3)17(25)22-13-6-8-14(9-7-13)28-19-23-20-10-24(19)4/h6-10,21H,5H2,1-4H3,(H,22,25).
What are the key properties of ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 399.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55493848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).