ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate

C28H27N3O4S — CID 126393076

IUPACethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c2ccccc21
InChIInChI=1S/C28H27N3O4S/c1-2-35-23(32)17-31-21-14-8-6-12-19(21)25(28(31)34)30-27-24(20-13-7-9-15-22(20)36-27)26(33)29-16-18-10-4-3-5-11-18/h3-6,8,10-12,14H,2,7,9,13,15-17H2,1H3,(H,29,33)
InChIKeyMCLSTYFADZRATR-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.59
Rot. Bonds7

About ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate

ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate (PubChem CID 126393076) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate
PubChem CID126393076
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Nameethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c2ccccc21
InChIInChI=1S/C28H27N3O4S/c1-2-35-23(32)17-31-21-14-8-6-12-19(21)25(28(31)34)30-27-24(20-13-7-9-15-22(20)36-27)26(33)29-16-18-10-4-3-5-11-18/h3-6,8,10-12,14H,2,7,9,13,15-17H2,1H3,(H,29,33)
InChIKeyMCLSTYFADZRATR-UHFFFAOYSA-N
XLogP4.59
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44825078
2-[[1-(hydroxymethyl)-2-oxoindol-3-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23799063
N-(4-methylphenyl)-2-[(2-oxo-1-prop-2-enylindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126390106
N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6323641
N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135589092
2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid
CID 174006933
N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22525432
2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126118756
N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207215
N-benzyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2717629
N-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6247635
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate (CID 126393076) is ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate is CCOC(=O)CN1C(=O)C(=Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate?
The InChIKey is MCLSTYFADZRATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-2-35-23(32)17-31-21-14-8-6-12-19(21)25(28(31)34)30-27-24(20-13-7-9-15-22(20)36-27)26(33)29-16-18-10-4-3-5-11-18/h3-6,8,10-12,14H,2,7,9,13,15-17H2,1H3,(H,29,33).
What are the key properties of ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate?
ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate has a molecular weight of 501.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]imino]-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 126393076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).