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

C29H29N3O7S — CID 124541174

IUPACethyl (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
SMILESCCOC(=O)c1c(NC(=O)C(=O)N/N=C\c2cccc(OC(=O)c3ccc(OC)cc3)c2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C29H29N3O7S/c1-4-38-29(36)24-22-13-8-17(2)14-23(22)40-27(24)31-25(33)26(34)32-30-16-18-6-5-7-21(15-18)39-28(35)19-9-11-20(37-3)12-10-19/h5-7,9-12,15-17H,4,8,13-14H2,1-3H3,(H,31,33)(H,32,34)/b30-16-/t17-/m0/s1
InChIKeyUVJLEKKNWBBAPI-BWSNBVSHSA-N
MW563.63 g/mol
LogP4.37
Rot. Bonds8

About 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

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 (PubChem CID 124541174) has the molecular formula C29H29N3O7S and a molecular weight of 563.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID124541174
Molecular FormulaC29H29N3O7S
Molecular Weight563.63 g/mol
Exact Mass563.17
IUPAC Nameethyl (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
SMILESCCOC(=O)c1c(NC(=O)C(=O)N/N=C\c2cccc(OC(=O)c3ccc(OC)cc3)c2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C29H29N3O7S/c1-4-38-29(36)24-22-13-8-17(2)14-23(22)40-27(24)31-25(33)26(34)32-30-16-18-6-5-7-21(15-18)39-28(35)19-9-11-20(37-3)12-10-19/h5-7,9-12,15-17H,4,8,13-14H2,1-3H3,(H,31,33)(H,32,34)/b30-16-/t17-/m0/s1
InChIKeyUVJLEKKNWBBAPI-BWSNBVSHSA-N
XLogP4.37
TPSA132.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 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 with MolForge

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Related Compounds

ethyl 2-[[2-[2-[(3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5206829
ethyl 2-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6022392
ethyl 2-[[2-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4079803
ethyl 6-methyl-2-[[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5225837
ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4289876
ethyl 2-[[2-[(2E)-2-[[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19659396
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-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3287022
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 2-[[(Z)-(2,5-dimethoxyphenyl)methylideneamino]carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19170969
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl 2-[[2-[2-[[4-(4-ethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4083932

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)C(=O)N/N=C\c2cccc(OC(=O)c3ccc(OC)cc3)c2)sc2c1CC[C@H](C)C2.
What is the InChIKey of 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?
The InChIKey is UVJLEKKNWBBAPI-BWSNBVSHSA-N. The full InChI is InChI=1S/C29H29N3O7S/c1-4-38-29(36)24-22-13-8-17(2)14-23(22)40-27(24)31-25(33)26(34)32-30-16-18-6-5-7-21(15-18)39-28(35)19-9-11-20(37-3)12-10-19/h5-7,9-12,15-17H,4,8,13-14H2,1-3H3,(H,31,33)(H,32,34)/b30-16-/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 563.63 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124541174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).