ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate

C28H26N4O6S2 — CID 15711161

IUPACethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2cc(/C=N/N=C/c3ccc4c(C(=O)OCC)c(NC(C)=O)sc4c3)ccc12
InChIInChI=1S/C28H26N4O6S2/c1-5-37-27(35)23-19-9-7-17(11-21(19)39-25(23)31-15(3)33)13-29-30-14-18-8-10-20-22(12-18)40-26(32-16(4)34)24(20)28(36)38-6-2/h7-14H,5-6H2,1-4H3,(H,31,33)(H,32,34)/b29-13+,30-14+
InChIKeyQHTIXQMIKICDAM-HZUVFDMRSA-N
MW578.67 g/mol
LogP5.84
Rot. Bonds9

About ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate

ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate (PubChem CID 15711161) has the molecular formula C28H26N4O6S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate
PubChem CID15711161
Molecular FormulaC28H26N4O6S2
Molecular Weight578.67 g/mol
Exact Mass578.13
IUPAC Nameethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2cc(/C=N/N=C/c3ccc4c(C(=O)OCC)c(NC(C)=O)sc4c3)ccc12
InChIInChI=1S/C28H26N4O6S2/c1-5-37-27(35)23-19-9-7-17(11-21(19)39-25(23)31-15(3)33)13-29-30-14-18-8-10-20-22(12-18)40-26(32-16(4)34)24(20)28(36)38-6-2/h7-14H,5-6H2,1-4H3,(H,31,33)(H,32,34)/b29-13+,30-14+
InChIKeyQHTIXQMIKICDAM-HZUVFDMRSA-N
XLogP5.84
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 4173539
butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate
CID 130239272
ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376074
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6075714
ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate
CID 5201131
ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate
CID 92879818
ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 74908187
ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate
CID 46376122
ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate
CID 7673259
ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 8699840

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate (CID 15711161) is ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2cc(/C=N/N=C/c3ccc4c(C(=O)OCC)c(NC(C)=O)sc4c3)ccc12.
What is the InChIKey of ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate?
The InChIKey is QHTIXQMIKICDAM-HZUVFDMRSA-N. The full InChI is InChI=1S/C28H26N4O6S2/c1-5-37-27(35)23-19-9-7-17(11-21(19)39-25(23)31-15(3)33)13-29-30-14-18-8-10-20-22(12-18)40-26(32-16(4)34)24(20)28(36)38-6-2/h7-14H,5-6H2,1-4H3,(H,31,33)(H,32,34)/b29-13+,30-14+.
What are the key properties of ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate?
ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate has a molecular weight of 578.67 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 15711161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).