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

C20H19Cl2N3O4S — CID 3617430

IUPACethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(=O)NN=Cc2ccc(Cl)c(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C20H19Cl2N3O4S/c1-2-29-20(28)16-12-5-3-4-6-15(12)30-19(16)24-17(26)18(27)25-23-10-11-7-8-13(21)14(22)9-11/h7-10H,2-6H2,1H3,(H,24,26)(H,25,27)
InChIKeyGFXADACLWRXJFY-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.20
Rot. Bonds5

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

ethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3617430) has the molecular formula C20H19Cl2N3O4S and a molecular weight of 468.36 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3617430
Molecular FormulaC20H19Cl2N3O4S
Molecular Weight468.36 g/mol
Exact Mass467.05
IUPAC Nameethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(=O)NN=Cc2ccc(Cl)c(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C20H19Cl2N3O4S/c1-2-29-20(28)16-12-5-3-4-6-15(12)30-19(16)24-17(26)18(27)25-23-10-11-7-8-13(21)14(22)9-11/h7-10H,2-6H2,1H3,(H,24,26)(H,25,27)
InChIKeyGFXADACLWRXJFY-UHFFFAOYSA-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'}

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Related Compounds

methyl 2-[[2-[(2E)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6890302
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-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4115647
ethyl 2-[[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6108090
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-[(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-[(2E)-2-[[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19659396
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
[4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 19661457
ethyl 2-[[2-[2-[[4-(4-ethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4083932
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3617430) is ethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)NN=Cc2ccc(Cl)c(Cl)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GFXADACLWRXJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4S/c1-2-29-20(28)16-12-5-3-4-6-15(12)30-19(16)24-17(26)18(27)25-23-10-11-7-8-13(21)14(22)9-11/h7-10H,2-6H2,1H3,(H,24,26)(H,25,27).
What are the key properties of ethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[2-[(3,4-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-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3617430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).