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

C27H25N3O6S — CID 3366032

IUPACmethyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(=O)NN=Cc2cccc(OC(=O)c3cccc(C)c3)c2)sc2c1CCCC2
InChIInChI=1S/C27H25N3O6S/c1-16-7-5-9-18(13-16)26(33)36-19-10-6-8-17(14-19)15-28-30-24(32)23(31)29-25-22(27(34)35-2)20-11-3-4-12-21(20)37-25/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyJJZJIAHXTJCCCX-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.03
Rot. Bonds6

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

methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3366032) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3366032
Molecular FormulaC27H25N3O6S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Namemethyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(=O)NN=Cc2cccc(OC(=O)c3cccc(C)c3)c2)sc2c1CCCC2
InChIInChI=1S/C27H25N3O6S/c1-16-7-5-9-18(13-16)26(33)36-19-10-6-8-17(14-19)15-28-30-24(32)23(31)29-25-22(27(34)35-2)20-11-3-4-12-21(20)37-25/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyJJZJIAHXTJCCCX-UHFFFAOYSA-N
XLogP4.03
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5240660
methyl 2-[[2-[(2E)-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19660442
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
methyl 2-[[2-[2-[1-[2-(3-methylbenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5108358
methyl 2-[[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135554191
methyl 2-[[2-[(2E)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6890302
methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135635886
methyl 2-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6139681
ethyl 2-[[2-[(2Z)-2-[(4-methylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6023081
ethyl (6S)-2-[[2-[(2Z)-2-[[3-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124541174
[2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 4671805
methyl 2-[[2-[(2E)-2-[[2-(2-chlorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17387917

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3366032) is methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(=O)NN=Cc2cccc(OC(=O)c3cccc(C)c3)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JJZJIAHXTJCCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-16-7-5-9-18(13-16)26(33)36-19-10-6-8-17(14-19)15-28-30-24(32)23(31)29-25-22(27(34)35-2)20-11-3-4-12-21(20)37-25/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 519.58 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-[[3-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3366032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).