ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21NO3S — CID 1098719

IUPACethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C20H21NO3S/c1-2-24-20(23)18-15-10-6-7-11-16(15)25-19(18)21-17(22)13-12-14-8-4-3-5-9-14/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,21,22)/b13-12+
InChIKeyDMKUTXFEEPCGCJ-OUKQBFOZSA-N
MW355.46 g/mol
LogP4.46
Rot. Bonds5

About ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1098719) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1098719
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Nameethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C20H21NO3S/c1-2-24-20(23)18-15-10-6-7-11-16(15)25-19(18)21-17(22)13-12-14-8-4-3-5-9-14/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,21,22)/b13-12+
InChIKeyDMKUTXFEEPCGCJ-OUKQBFOZSA-N
XLogP4.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1098719) is ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DMKUTXFEEPCGCJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-2-24-20(23)18-15-10-6-7-11-16(15)25-19(18)21-17(22)13-12-14-8-4-3-5-9-14/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,21,22)/b13-12+.
What are the key properties of ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1098719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).