ethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C19H18BrNO6S — CID 6038760

IUPACethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)sc2c1CCC2
InChIInChI=1S/C19H18BrNO6S/c1-2-25-19(24)17-12-4-3-5-13(12)28-18(17)21-15(22)10-26-16(23)9-7-11-6-8-14(20)27-11/h6-9H,2-5,10H2,1H3,(H,21,22)/b9-7+
InChIKeyUDJIKXRHLXUSDJ-VQHVLOKHSA-N
MW468.33 g/mol
LogP3.96
Rot. Bonds7

About ethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 6038760) has the molecular formula C19H18BrNO6S and a molecular weight of 468.33 g/mol. Its IUPAC name is ethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID6038760
Molecular FormulaC19H18BrNO6S
Molecular Weight468.33 g/mol
Exact Mass467.00
IUPAC Nameethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)sc2c1CCC2
InChIInChI=1S/C19H18BrNO6S/c1-2-25-19(24)17-12-4-3-5-13(12)28-18(17)21-15(22)10-26-16(23)9-7-11-6-8-14(20)27-11/h6-9H,2-5,10H2,1H3,(H,21,22)/b9-7+
InChIKeyUDJIKXRHLXUSDJ-VQHVLOKHSA-N
XLogP3.96
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5056225
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 16522500
diethyl 3-methyl-5-[[2-[3-(5-methylfuran-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2,4-dicarboxylate
CID 5239045
ethyl 2-[[2-[2-(4-bromophenyl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5200563
ethyl 2-[[2-(2-aminobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595667
ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 2103607
ethyl 2-[[2-(4-iodobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5198257
ethyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7775841
ethyl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 42967961
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-(2-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2511287

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is UDJIKXRHLXUSDJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H18BrNO6S/c1-2-25-19(24)17-12-4-3-5-13(12)28-18(17)21-15(22)10-26-16(23)9-7-11-6-8-14(20)27-11/h6-9H,2-5,10H2,1H3,(H,21,22)/b9-7+.
What are the key properties of ethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 468.33 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 6038760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).