ethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate

C27H29N3O5S — CID 126194326

IUPACethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(C)cc(/C=N/NC(=O)c3cc4cc(OCC)ccc4o3)c2C)sc(C)c1C
InChIInChI=1S/C27H29N3O5S/c1-7-33-21-9-10-22-19(12-21)13-23(35-22)25(31)29-28-14-20-11-15(3)30(17(20)5)26-24(27(32)34-8-2)16(4)18(6)36-26/h9-14H,7-8H2,1-6H3,(H,29,31)/b28-14+
InChIKeyWVNYKQINYZIPHX-CCVNUDIWSA-N
MW507.61 g/mol
LogP5.86
Rot. Bonds8

About ethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 126194326) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
PubChem CID126194326
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Nameethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(C)cc(/C=N/NC(=O)c3cc4cc(OCC)ccc4o3)c2C)sc(C)c1C
InChIInChI=1S/C27H29N3O5S/c1-7-33-21-9-10-22-19(12-21)13-23(35-22)25(31)29-28-14-20-11-15(3)30(17(20)5)26-24(27(32)34-8-2)16(4)18(6)36-26/h9-14H,7-8H2,1-6H3,(H,29,31)/b28-14+
InChIKeyWVNYKQINYZIPHX-CCVNUDIWSA-N
XLogP5.86
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-[(E)-[(5-chloro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 126029876
N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194285
5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126194532
N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126190680
N-[(Z)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193803
N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192943
ethyl 2-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3832446
N-[(E)-(5-chlorothiophen-2-yl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194085
ethyl 2-[3-[[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 4681573
N-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131342
ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126341664
ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 126194440

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate (CID 126194326) is ethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(-n2c(C)cc(/C=N/NC(=O)c3cc4cc(OCC)ccc4o3)c2C)sc(C)c1C.
What is the InChIKey of ethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is WVNYKQINYZIPHX-CCVNUDIWSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-7-33-21-9-10-22-19(12-21)13-23(35-22)25(31)29-28-14-20-11-15(3)30(17(20)5)26-24(27(32)34-8-2)16(4)18(6)36-26/h9-14H,7-8H2,1-6H3,(H,29,31)/b28-14+.
What are the key properties of ethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 126194326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).