ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H22BrNO6S — CID 5217591

IUPACethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C=Cc2ccc(Br)o2)sc2c1CCC(C)C2
InChIInChI=1S/C21H22BrNO6S/c1-3-27-21(26)19-14-7-4-12(2)10-15(14)30-20(19)23-17(24)11-28-18(25)9-6-13-5-8-16(22)29-13/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,23,24)
InChIKeyAWZHZDRXLHUVFN-UHFFFAOYSA-N
MW496.38 g/mol
LogP4.60
Rot. Bonds7

About ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5217591) has the molecular formula C21H22BrNO6S and a molecular weight of 496.38 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5217591
Molecular FormulaC21H22BrNO6S
Molecular Weight496.38 g/mol
Exact Mass495.04
IUPAC Nameethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C=Cc2ccc(Br)o2)sc2c1CCC(C)C2
InChIInChI=1S/C21H22BrNO6S/c1-3-27-21(26)19-14-7-4-12(2)10-15(14)30-20(19)23-17(24)11-28-18(25)9-6-13-5-8-16(22)29-13/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,23,24)
InChIKeyAWZHZDRXLHUVFN-UHFFFAOYSA-N
XLogP4.60
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6038760
ethyl 6-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6017224
ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6026368
ethyl 2-[[2-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6018427
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
ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283082
methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4219794
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
ethyl (6R)-2-[[2-(2-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183115
ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2390915
[2-[[(6R)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2435282

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5217591) is ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)C=Cc2ccc(Br)o2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AWZHZDRXLHUVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO6S/c1-3-27-21(26)19-14-7-4-12(2)10-15(14)30-20(19)23-17(24)11-28-18(25)9-6-13-5-8-16(22)29-13/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 496.38 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5217591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).