methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H22N4O7S — CID 135635908

IUPACmethyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)C(=N/O)/C(C)=N/NC(=O)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C18H22N4O7S/c1-4-29-18(26)13(22-27)9(2)20-21-15(24)14(23)19-16-12(17(25)28-3)10-7-5-6-8-11(10)30-16/h27H,4-8H2,1-3H3,(H,19,23)(H,21,24)/b20-9+,22-13+
InChIKeyKPZCSIYFGPAZGF-GNRRCFQUSA-N
MW438.46 g/mol
LogP1.24
Rot. Bonds6

About methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135635908) has the molecular formula C18H22N4O7S and a molecular weight of 438.46 g/mol. Its IUPAC name is methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID135635908
Molecular FormulaC18H22N4O7S
Molecular Weight438.46 g/mol
Exact Mass438.12
IUPAC Namemethyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)C(=N/O)/C(C)=N/NC(=O)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C18H22N4O7S/c1-4-29-18(26)13(22-27)9(2)20-21-15(24)14(23)19-16-12(17(25)28-3)10-7-5-6-8-11(10)30-16/h27H,4-8H2,1-3H3,(H,19,23)(H,21,24)/b20-9+,22-13+
InChIKeyKPZCSIYFGPAZGF-GNRRCFQUSA-N
XLogP1.24
TPSA155.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]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-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 135722694
ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4182563
methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4078124
ethyl 2-[[2-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5112618
ethyl 2-[[2-[2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5221194
ethyl 2-[[2-[(2E)-2-[1-[4-(2-amino-2-oxoethoxy)phenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19661269
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate
CID 46371007
ethyl 2-[[2-[(2E)-2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19658741
ethyl 2-[[2-[(2E)-2-[1-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19659260
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-[(2Z)-2-[(4-methylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6023081

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135635908) is methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)C(=N/O)/C(C)=N/NC(=O)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2.
What is the InChIKey of methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KPZCSIYFGPAZGF-GNRRCFQUSA-N. The full InChI is InChI=1S/C18H22N4O7S/c1-4-29-18(26)13(22-27)9(2)20-21-15(24)14(23)19-16-12(17(25)28-3)10-7-5-6-8-11(10)30-16/h27H,4-8H2,1-3H3,(H,19,23)(H,21,24)/b20-9+,22-13+.
What are the key properties of methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135635908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).