ethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C33H41N3O7S — CID 7905698

IUPACethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCCOc1ccc(/C=N\NC(=O)[C@@H](C)Oc2ccc(C(=O)Nc3sc(C)c(C)c3C(=O)OCC)cc2)cc1OCC
InChIInChI=1S/C33H41N3O7S/c1-7-10-11-18-42-27-17-12-24(19-28(27)40-8-2)20-34-36-30(37)22(5)43-26-15-13-25(14-16-26)31(38)35-32-29(33(39)41-9-3)21(4)23(6)44-32/h12-17,19-20,22H,7-11,18H2,1-6H3,(H,35,38)(H,36,37)/b34-20-/t22-/m1/s1
InChIKeyWJPDBHMJIBTKOP-HIMAKTPXSA-N
MW623.77 g/mol
LogP6.68
Rot. Bonds16

About ethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7905698) has the molecular formula C33H41N3O7S and a molecular weight of 623.77 g/mol. Its IUPAC name is ethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7905698
Molecular FormulaC33H41N3O7S
Molecular Weight623.77 g/mol
Exact Mass623.27
IUPAC Nameethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCCOc1ccc(/C=N\NC(=O)[C@@H](C)Oc2ccc(C(=O)Nc3sc(C)c(C)c3C(=O)OCC)cc2)cc1OCC
InChIInChI=1S/C33H41N3O7S/c1-7-10-11-18-42-27-17-12-24(19-28(27)40-8-2)20-34-36-30(37)22(5)43-26-15-13-25(14-16-26)31(38)35-32-29(33(39)41-9-3)21(4)23(6)44-32/h12-17,19-20,22H,7-11,18H2,1-6H3,(H,35,38)(H,36,37)/b34-20-/t22-/m1/s1
InChIKeyWJPDBHMJIBTKOP-HIMAKTPXSA-N
XLogP6.68
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.77
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4306384
ethyl (6R)-2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99679958
ethyl 2-[[4-[1-[2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5045169
ethyl (6S)-2-[[4-[(2R)-1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135769326
ethyl 2-[[4-(1-hydrazinyl-1-oxopropan-2-yl)oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5107555
ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99679926
ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3377084
N-[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110509384
ethyl 2-[[4-[(2S)-1-[(2Z)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905703
ethyl (6S)-2-[[4-[(2R)-1-[(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905762
ethyl (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905768
ethyl (6S)-2-[[4-[(2S)-1-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 7905698) is ethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCCCCOc1ccc(/C=N\NC(=O)[C@@H](C)Oc2ccc(C(=O)Nc3sc(C)c(C)c3C(=O)OCC)cc2)cc1OCC.
What is the InChIKey of ethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is WJPDBHMJIBTKOP-HIMAKTPXSA-N. The full InChI is InChI=1S/C33H41N3O7S/c1-7-10-11-18-42-27-17-12-24(19-28(27)40-8-2)20-34-36-30(37)22(5)43-26-15-13-25(14-16-26)31(38)35-32-29(33(39)41-9-3)21(4)23(6)44-32/h12-17,19-20,22H,7-11,18H2,1-6H3,(H,35,38)(H,36,37)/b34-20-/t22-/m1/s1.
What are the key properties of ethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 623.77 g/mol, XLogP of 6.68, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2R)-1-[(2Z)-2-[(3-ethoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7905698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).