ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H19Cl2N3O4S — CID 6108090

IUPACethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(=O)N/N=C\c2c(Cl)cccc2Cl)sc2c1CCCC2
InChIInChI=1S/C20H19Cl2N3O4S/c1-2-29-20(28)16-11-6-3-4-9-15(11)30-19(16)24-17(26)18(27)25-23-10-12-13(21)7-5-8-14(12)22/h5,7-8,10H,2-4,6,9H2,1H3,(H,24,26)(H,25,27)/b23-10-
InChIKeyAELBUXAPEHZBDD-RMORIDSASA-N
MW468.36 g/mol
LogP4.20
Rot. Bonds5

About ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6108090) has the molecular formula C20H19Cl2N3O4S and a molecular weight of 468.36 g/mol. Its IUPAC name is ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID6108090
Molecular FormulaC20H19Cl2N3O4S
Molecular Weight468.36 g/mol
Exact Mass467.05
IUPAC Nameethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(=O)N/N=C\c2c(Cl)cccc2Cl)sc2c1CCCC2
InChIInChI=1S/C20H19Cl2N3O4S/c1-2-29-20(28)16-11-6-3-4-9-15(11)30-19(16)24-17(26)18(27)25-23-10-12-13(21)7-5-8-14(12)22/h5,7-8,10H,2-4,6,9H2,1H3,(H,24,26)(H,25,27)/b23-10-
InChIKeyAELBUXAPEHZBDD-RMORIDSASA-N
XLogP4.20
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 6878483
ethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3617430
ethyl 2-[[2-[(2Z)-2-[(4-methylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6023081
ethyl 2-[[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3683369
ethyl 2-[[2-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6146459
ethyl 2-[[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4115647
ethyl 2-[[2-[(2E)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6050126
ethyl 2-[[2-[2-[[2-(4-methylbenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3375541
ethyl 2-[[2-[(2E)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19659841
ethyl 2-[[2-[(2E)-2-[[2-(2-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19661782
ethyl 2-[[2-[2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3319166
ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4182563

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6108090) is ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)N/N=C\c2c(Cl)cccc2Cl)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AELBUXAPEHZBDD-RMORIDSASA-N. The full InChI is InChI=1S/C20H19Cl2N3O4S/c1-2-29-20(28)16-11-6-3-4-9-15(11)30-19(16)24-17(26)18(27)25-23-10-12-13(21)7-5-8-14(12)22/h5,7-8,10H,2-4,6,9H2,1H3,(H,24,26)(H,25,27)/b23-10-.
What are the key properties of ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 468.36 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6108090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).