ethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

C18H20ClN5O4S — CID 135679407

IUPACethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N\NC(=O)c1c(Cl)cnn1C
InChIInChI=1S/C18H20ClN5O4S/c1-4-28-18(27)13-10-6-5-7-12(15(10)29-17(13)21-9(2)25)22-23-16(26)14-11(19)8-20-24(14)3/h8H,4-7H2,1-3H3,(H,21,25)(H,23,26)/b22-12+
InChIKeyJSEKSADAFIDLCQ-WSDLNYQXSA-N
MW437.91 g/mol
LogP2.74
Rot. Bonds5

About ethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 135679407) has the molecular formula C18H20ClN5O4S and a molecular weight of 437.91 g/mol. Its IUPAC name is ethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID135679407
Molecular FormulaC18H20ClN5O4S
Molecular Weight437.91 g/mol
Exact Mass437.09
IUPAC Nameethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N\NC(=O)c1c(Cl)cnn1C
InChIInChI=1S/C18H20ClN5O4S/c1-4-28-18(27)13-10-6-5-7-12(15(10)29-17(13)21-9(2)25)22-23-16(26)14-11(19)8-20-24(14)3/h8H,4-7H2,1-3H3,(H,21,25)(H,23,26)/b22-12+
InChIKeyJSEKSADAFIDLCQ-WSDLNYQXSA-N
XLogP2.74
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 52.74
H-Bond Donors ≤ 52
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-acetamido-7-[(2-acetamido-3-ethoxycarbonyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 4872732
ethyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19477192
ethyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3271025
5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494256
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide
CID 19578993
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19475977
ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2830694
ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 135529666
ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19171025
ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate
CID 4184672
ethyl 2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzoate
CID 6467478
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579

Frequently Asked Questions

What is the IUPAC name of ethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (CID 135679407) is ethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N\NC(=O)c1c(Cl)cnn1C.
What is the InChIKey of ethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is JSEKSADAFIDLCQ-WSDLNYQXSA-N. The full InChI is InChI=1S/C18H20ClN5O4S/c1-4-28-18(27)13-10-6-5-7-12(15(10)29-17(13)21-9(2)25)22-23-16(26)14-11(19)8-20-24(14)3/h8H,4-7H2,1-3H3,(H,21,25)(H,23,26)/b22-12+.
What are the key properties of ethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 437.91 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135679407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).