ethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

C22H22N2O5S — CID 92767823

IUPACethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(=O)OC)sc2c1CC[C@@](C#N)(c1ccccc1)C2
InChIInChI=1S/C22H22N2O5S/c1-3-29-21(27)19-15-9-10-22(13-23,14-7-5-4-6-8-14)12-16(15)30-20(19)24-17(25)11-18(26)28-2/h4-8H,3,9-12H2,1-2H3,(H,24,25)/t22-/m1/s1
InChIKeyINCTXPRIZNNIJE-JOCHJYFZSA-N
MW426.49 g/mol
LogP3.38
Rot. Bonds6

About ethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 92767823) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID92767823
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Nameethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(=O)OC)sc2c1CC[C@@](C#N)(c1ccccc1)C2
InChIInChI=1S/C22H22N2O5S/c1-3-29-21(27)19-15-9-10-22(13-23,14-7-5-4-6-8-14)12-16(15)30-20(19)24-17(25)11-18(26)28-2/h4-8H,3,9-12H2,1-2H3,(H,24,25)/t22-/m1/s1
InChIKeyINCTXPRIZNNIJE-JOCHJYFZSA-N
XLogP3.38
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl (6R)-6-cyano-2-(2-methylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92762257
ethyl (6R)-6-cyano-2-(3-methylsulfanylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92767643
ethyl (6S)-6-cyano-2-[[(2S)-2-methylbutanoyl]amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92767317
ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92771070
ethyl (6R)-6-cyano-2-(3-cyclopentylpropanoylamino)-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 92768232
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 3535873
3-O-ethyl 6-O-methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018064
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[[2-(2-ethoxyanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9102202

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 92767823) is ethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC(=O)OC)sc2c1CC[C@@](C#N)(c1ccccc1)C2.
What is the InChIKey of ethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is INCTXPRIZNNIJE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-3-29-21(27)19-15-9-10-22(13-23,14-7-5-4-6-8-14)12-16(15)30-20(19)24-17(25)11-18(26)28-2/h4-8H,3,9-12H2,1-2H3,(H,24,25)/t22-/m1/s1.
What are the key properties of ethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-cyano-2-[(3-methoxy-3-oxopropanoyl)amino]-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92767823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).