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

C30H31N3O8S — CID 19659396

IUPACethyl 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
SMILESCCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)sc2c1CCCCC2
InChIInChI=1S/C30H31N3O8S/c1-4-40-30(37)25-21-8-6-5-7-9-24(21)42-28(25)32-26(34)27(35)33-31-17-18-10-15-22(23(16-18)39-3)41-29(36)19-11-13-20(38-2)14-12-19/h10-17H,4-9H2,1-3H3,(H,32,34)(H,33,35)/b31-17+
InChIKeyMQRGXDRQCKUSTB-KBVAKVRCSA-N
MW593.66 g/mol
LogP4.52
Rot. Bonds9

About 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

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 (PubChem CID 19659396) has the molecular formula C30H31N3O8S and a molecular weight of 593.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID19659396
Molecular FormulaC30H31N3O8S
Molecular Weight593.66 g/mol
Exact Mass593.18
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)sc2c1CCCCC2
InChIInChI=1S/C30H31N3O8S/c1-4-40-30(37)25-21-8-6-5-7-9-24(21)42-28(25)32-26(34)27(35)33-31-17-18-10-15-22(23(16-18)39-3)41-29(36)19-11-13-20(38-2)14-12-19/h10-17H,4-9H2,1-3H3,(H,32,34)(H,33,35)/b31-17+
InChIKeyMQRGXDRQCKUSTB-KBVAKVRCSA-N
XLogP4.52
TPSA141.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 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 with MolForge

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Related Compounds

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
[4-[(E)-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 19661457
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-[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-[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-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6050126
ethyl 2-[[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4115647
ethyl 2-[[2-[(2Z)-2-[(4-methylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6023081
ethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3617430
ethyl 2-[[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3683369
ethyl 2-[[2-[2-[[2-(4-methylbenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3375541
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)sc2c1CCCCC2.
What is the InChIKey of 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?
The InChIKey is MQRGXDRQCKUSTB-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H31N3O8S/c1-4-40-30(37)25-21-8-6-5-7-9-24(21)42-28(25)32-26(34)27(35)33-31-17-18-10-15-22(23(16-18)39-3)41-29(36)19-11-13-20(38-2)14-12-19/h10-17H,4-9H2,1-3H3,(H,32,34)(H,33,35)/b31-17+.
What are the key properties of 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?
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 has a molecular weight of 593.66 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19659396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).