ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H27N3O4S — CID 17392115

IUPACethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2ccccc2N2CCCC2=O)sc2c1CCCC2
InChIInChI=1S/C23H27N3O4S/c1-2-30-23(29)21-15-8-3-6-11-18(15)31-22(21)25-19(27)14-24-16-9-4-5-10-17(16)26-13-7-12-20(26)28/h4-5,9-10,24H,2-3,6-8,11-14H2,1H3,(H,25,27)
InChIKeyVSAAOJXHONIUJO-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.98
Rot. Bonds7

About ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 17392115) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID17392115
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Nameethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2ccccc2N2CCCC2=O)sc2c1CCCC2
InChIInChI=1S/C23H27N3O4S/c1-2-30-23(29)21-15-8-3-6-11-18(15)31-22(21)25-19(27)14-24-16-9-4-5-10-17(16)26-13-7-12-20(26)28/h4-5,9-10,24H,2-3,6-8,11-14H2,1H3,(H,25,27)
InChIKeyVSAAOJXHONIUJO-UHFFFAOYSA-N
XLogP3.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(2-ethoxyanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9102202
ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9103871
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22305251
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride
CID 163325879
methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55437524
ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198
ethyl 2-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685289
ethyl 2-[[2-(2-aminobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595667
ethyl 2-[[2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43953630

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 17392115) is ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNc2ccccc2N2CCCC2=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VSAAOJXHONIUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-2-30-23(29)21-15-8-3-6-11-18(15)31-22(21)25-19(27)14-24-16-9-4-5-10-17(16)26-13-7-12-20(26)28/h4-5,9-10,24H,2-3,6-8,11-14H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 17392115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).