ethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H24N2O4S — CID 84561256

IUPACethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCC(=O)n2ccc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C23H24N2O4S/c1-2-29-23(28)21-16-8-4-6-10-18(16)30-22(21)24-19(26)11-12-20(27)25-14-13-15-7-3-5-9-17(15)25/h3,5,7,9,13-14H,2,4,6,8,10-12H2,1H3,(H,24,26)
InChIKeyBFOHJMBCKUDBGX-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.82
Rot. Bonds6

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

ethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 84561256) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is ethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID84561256
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Nameethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCC(=O)n2ccc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C23H24N2O4S/c1-2-29-23(28)21-16-8-4-6-10-18(16)30-22(21)24-19(26)11-12-20(27)25-14-13-15-7-3-5-9-17(15)25/h3,5,7,9,13-14H,2,4,6,8,10-12H2,1H3,(H,24,26)
InChIKeyBFOHJMBCKUDBGX-UHFFFAOYSA-N
XLogP4.82
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 2-(3-indol-1-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84560688
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 108807811
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17034983
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
ethyl 2-(3-piperidin-1-ylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1045318
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[[4-(furan-2-ylmethylamino)-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 651229
ethyl 2-[3-(diethylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23799460

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 84561256) is ethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCC(=O)n2ccc3ccccc32)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BFOHJMBCKUDBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-2-29-23(28)21-16-8-4-6-10-18(16)30-22(21)24-19(26)11-12-20(27)25-14-13-15-7-3-5-9-17(15)25/h3,5,7,9,13-14H,2,4,6,8,10-12H2,1H3,(H,24,26).
What are the key properties of ethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-indol-1-yl-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 84561256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).