ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H32N2O5S — CID 126071847

IUPACethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2ccc(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)sc2c1CCCC2
InChIInChI=1S/C29H32N2O5S/c1-4-34-24-16-20(12-15-23(24)36-18-26(32)31-21-13-10-19(3)11-14-21)17-30-28-27(29(33)35-5-2)22-8-6-7-9-25(22)37-28/h10-17H,4-9,18H2,1-3H3,(H,31,32)
InChIKeySMRKXNXBXWEMOL-UHFFFAOYSA-N
MW520.65 g/mol
LogP6.28
Rot. Bonds10

About ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126071847) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126071847
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Nameethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2ccc(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)sc2c1CCCC2
InChIInChI=1S/C29H32N2O5S/c1-4-34-24-16-20(12-15-23(24)36-18-26(32)31-21-13-10-19(3)11-14-21)17-30-28-27(29(33)35-5-2)22-8-6-7-9-25(22)37-28/h10-17H,4-9,18H2,1-3H3,(H,31,32)
InChIKeySMRKXNXBXWEMOL-UHFFFAOYSA-N
XLogP6.28
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135832386
ethyl 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726587
2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126150005
2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126015282
ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135709898
2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126167152
ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate
CID 126089023
4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate
CID 7121548
ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
CID 168592108
N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126020769
ethyl 2-[[2-[2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3319166
ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
CID 169383326

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126071847) is ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2ccc(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SMRKXNXBXWEMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-4-34-24-16-20(12-15-23(24)36-18-26(32)31-21-13-10-19(3)11-14-21)17-30-28-27(29(33)35-5-2)22-8-6-7-9-25(22)37-28/h10-17H,4-9,18H2,1-3H3,(H,31,32).
What are the key properties of ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 520.65 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126071847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).