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

C23H26BrNO4S — CID 6158888

IUPACethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2cc(Br)ccc2OCC)sc2c1CCC(C)C2
InChIInChI=1S/C23H26BrNO4S/c1-4-28-18-10-8-16(24)13-15(18)7-11-20(26)25-22-21(23(27)29-5-2)17-9-6-14(3)12-19(17)30-22/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,25,26)/b11-7+
InChIKeySADXSGPQFSFFKT-YRNVUSSQSA-N
MW492.44 g/mol
LogP5.86
Rot. Bonds7

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

ethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6158888) has the molecular formula C23H26BrNO4S and a molecular weight of 492.44 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID6158888
Molecular FormulaC23H26BrNO4S
Molecular Weight492.44 g/mol
Exact Mass491.08
IUPAC Nameethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2cc(Br)ccc2OCC)sc2c1CCC(C)C2
InChIInChI=1S/C23H26BrNO4S/c1-4-28-18-10-8-16(24)13-15(18)7-11-20(26)25-22-21(23(27)29-5-2)17-9-6-14(3)12-19(17)30-22/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,25,26)/b11-7+
InChIKeySADXSGPQFSFFKT-YRNVUSSQSA-N
XLogP5.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5046303
methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19206485
ethyl (6S)-6-methyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40513673
methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3408187
ethyl (6S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538565
ethyl (6R)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538564
ethyl 2-[[2-[2-[[5-bromo-2-(3-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3287022
ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2390915
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl (6R)-2-[[2-(2-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183115
propyl 6-methyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6249253
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6158888) is ethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2cc(Br)ccc2OCC)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SADXSGPQFSFFKT-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H26BrNO4S/c1-4-28-18-10-8-16(24)13-15(18)7-11-20(26)25-22-21(23(27)29-5-2)17-9-6-14(3)12-19(17)30-22/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,25,26)/b11-7+.
What are the key properties of ethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 492.44 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6158888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).