ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H24N2O5S — CID 17034983

IUPACethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCN2C(=O)CCC2=O)sc2c1CCCC2
InChIInChI=1S/C19H24N2O5S/c1-2-26-19(25)17-12-6-3-4-7-13(12)27-18(17)20-14(22)8-5-11-21-15(23)9-10-16(21)24/h2-11H2,1H3,(H,20,22)
InChIKeyNCYJCUDYGLFPLI-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.67
Rot. Bonds7

About ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 17034983) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID17034983
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Nameethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCN2C(=O)CCC2=O)sc2c1CCCC2
InChIInChI=1S/C19H24N2O5S/c1-2-26-19(25)17-12-6-3-4-7-13(12)27-18(17)20-14(22)8-5-11-21-15(23)9-10-16(21)24/h2-11H2,1H3,(H,20,22)
InChIKeyNCYJCUDYGLFPLI-UHFFFAOYSA-N
XLogP2.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734
ethyl 2-(3-piperidin-1-ylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1045318
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[3-(diethylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23799460
ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride
CID 175654115
propyl 2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3397079
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[[2-[(2R,6S)-2,6-dimethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2148242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 17034983) is ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCN2C(=O)CCC2=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NCYJCUDYGLFPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-2-26-19(25)17-12-6-3-4-7-13(12)27-18(17)20-14(22)8-5-11-21-15(23)9-10-16(21)24/h2-11H2,1H3,(H,20,22).
What are the key properties of ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 17034983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).