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

C36H45N3O7S — CID 99679958

IUPACethyl (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
SMILESCCCCCOc1ccc(/C=N\NC(=O)[C@@H](C)Oc2ccc(C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@@H](C)C4)cc2)cc1OCC
InChIInChI=1S/C36H45N3O7S/c1-6-9-10-19-45-29-18-12-25(21-30(29)43-7-2)22-37-39-33(40)24(5)46-27-15-13-26(14-16-27)34(41)38-35-32(36(42)44-8-3)28-17-11-23(4)20-31(28)47-35/h12-16,18,21-24H,6-11,17,19-20H2,1-5H3,(H,38,41)(H,39,40)/b37-22-/t23-,24-/m1/s1
InChIKeyKJHDOVLZVJDUKD-JURKPPSDSA-N
MW663.84 g/mol
LogP7.19
Rot. Bonds16

About 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

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 (PubChem CID 99679958) has the molecular formula C36H45N3O7S and a molecular weight of 663.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID99679958
Molecular FormulaC36H45N3O7S
Molecular Weight663.84 g/mol
Exact Mass663.30
IUPAC Nameethyl (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
SMILESCCCCCOc1ccc(/C=N\NC(=O)[C@@H](C)Oc2ccc(C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@@H](C)C4)cc2)cc1OCC
InChIInChI=1S/C36H45N3O7S/c1-6-9-10-19-45-29-18-12-25(21-30(29)43-7-2)22-37-39-33(40)24(5)46-27-15-13-26(14-16-27)34(41)38-35-32(36(42)44-8-3)28-17-11-23(4)20-31(28)47-35/h12-16,18,21-24H,6-11,17,19-20H2,1-5H3,(H,38,41)(H,39,40)/b37-22-/t23-,24-/m1/s1
InChIKeyKJHDOVLZVJDUKD-JURKPPSDSA-N
XLogP7.19
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.84
LogP ≤ 57.19
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 (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 with MolForge

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Related Compounds

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 (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
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)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905771
ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905584
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
ethyl (6R)-6-methyl-2-[[4-[(2R)-1-oxo-1-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905779
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 (6R)-2-[[4-[(2S)-1-[(2Z)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6561418
ethyl (6S)-2-[[4-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905565
ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4306384

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCOc1ccc(/C=N\NC(=O)[C@@H](C)Oc2ccc(C(=O)Nc3sc4c(c3C(=O)OCC)CC[C@@H](C)C4)cc2)cc1OCC.
What is the InChIKey of 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?
The InChIKey is KJHDOVLZVJDUKD-JURKPPSDSA-N. The full InChI is InChI=1S/C36H45N3O7S/c1-6-9-10-19-45-29-18-12-25(21-30(29)43-7-2)22-37-39-33(40)24(5)46-27-15-13-26(14-16-27)34(41)38-35-32(36(42)44-8-3)28-17-11-23(4)20-31(28)47-35/h12-16,18,21-24H,6-11,17,19-20H2,1-5H3,(H,38,41)(H,39,40)/b37-22-/t23-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 663.84 g/mol, XLogP of 7.19, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99679958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).