ethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate

C25H27N3O3S — CID 4557548

IUPACethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C=NNC(=O)c3cc4c(s3)CCCC4)c2C)cc1
InChIInChI=1S/C25H27N3O3S/c1-4-31-25(30)18-9-11-21(12-10-18)28-16(2)13-20(17(28)3)15-26-27-24(29)23-14-19-7-5-6-8-22(19)32-23/h9-15H,4-8H2,1-3H3,(H,27,29)
InChIKeySFUPNIPRNQSMGV-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.98
Rot. Bonds6

About ethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate

ethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate (PubChem CID 4557548) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is ethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate
PubChem CID4557548
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Nameethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C=NNC(=O)c3cc4c(s3)CCCC4)c2C)cc1
InChIInChI=1S/C25H27N3O3S/c1-4-31-25(30)18-9-11-21(12-10-18)28-16(2)13-20(17(28)3)15-26-27-24(29)23-14-19-7-5-6-8-22(19)32-23/h9-15H,4-8H2,1-3H3,(H,27,29)
InChIKeySFUPNIPRNQSMGV-UHFFFAOYSA-N
XLogP4.98
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
ethyl 4-[2,5-dimethyl-3-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate
CID 9026025
ethyl 4-[3-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4309050
ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94833454
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
ethyl 4-[[2-[(2Z)-2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94837150
methyl 4-[2,5-dimethyl-3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 6146272
ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 41011431
N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126005630
ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 6151506
ethyl 2-[3-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3832446
ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate (CID 4557548) is ethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(C=NNC(=O)c3cc4c(s3)CCCC4)c2C)cc1.
What is the InChIKey of ethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate?
The InChIKey is SFUPNIPRNQSMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-4-31-25(30)18-9-11-21(12-10-18)28-16(2)13-20(17(28)3)15-26-27-24(29)23-14-19-7-5-6-8-22(19)32-23/h9-15H,4-8H2,1-3H3,(H,27,29).
What are the key properties of ethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate?
ethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate has a molecular weight of 449.58 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-dimethyl-3-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 4557548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).