ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate

C16H19N3O3S — CID 135739818

IUPACethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=N/NC(=O)Cc2cccs2)c1C
InChIInChI=1S/C16H19N3O3S/c1-4-22-16(21)15-10(2)13(18-11(15)3)9-17-19-14(20)8-12-6-5-7-23-12/h5-7,9,18H,4,8H2,1-3H3,(H,19,20)/b17-9+
InChIKeyKHHZNCZSKITVCR-RQZCQDPDSA-N
MW333.41 g/mol
LogP2.56
Rot. Bonds6

About ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate (PubChem CID 135739818) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
PubChem CID135739818
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nameethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=N/NC(=O)Cc2cccs2)c1C
InChIInChI=1S/C16H19N3O3S/c1-4-22-16(21)15-10(2)13(18-11(15)3)9-17-19-14(20)8-12-6-5-7-23-12/h5-7,9,18H,4,8H2,1-3H3,(H,19,20)/b17-9+
InChIKeyKHHZNCZSKITVCR-RQZCQDPDSA-N
XLogP2.56
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dimethyl-5-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135574163
ethyl 2-methyl-4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrole-3-carboxylate
CID 82880240
ethyl 2,4-dimethyl-5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135722901
N-[(4-ethylphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929739
ethyl 5-[(E)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710471
ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135577008
N-[(4-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929721
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6862500
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 5425302
ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135574186
N-[(2-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 951103
N-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 7516719

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate (CID 135739818) is ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=N/NC(=O)Cc2cccs2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is KHHZNCZSKITVCR-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-4-22-16(21)15-10(2)13(18-11(15)3)9-17-19-14(20)8-12-6-5-7-23-12/h5-7,9,18H,4,8H2,1-3H3,(H,19,20)/b17-9+.
What are the key properties of ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135739818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).