[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate

C16H14BrNO6S — CID 16522500

IUPAC[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Br)o2)sc2c1CCC2
InChIInChI=1S/C16H14BrNO6S/c1-22-16(21)13-8-3-2-4-10(8)25-14(13)18-12(19)7-23-15(20)9-5-6-11(17)24-9/h5-6H,2-4,7H2,1H3,(H,18,19)
InChIKeySYRZPEDLVZCXQA-UHFFFAOYSA-N
MW428.26 g/mol
LogP3.17
Rot. Bonds5

About [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 16522500) has the molecular formula C16H14BrNO6S and a molecular weight of 428.26 g/mol. Its IUPAC name is [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID16522500
Molecular FormulaC16H14BrNO6S
Molecular Weight428.26 g/mol
Exact Mass426.97
IUPAC Name[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Br)o2)sc2c1CCC2
InChIInChI=1S/C16H14BrNO6S/c1-22-16(21)13-8-3-2-4-10(8)25-14(13)18-12(19)7-23-15(20)9-5-6-11(17)24-9/h5-6H,2-4,7H2,1H3,(H,18,19)
InChIKeySYRZPEDLVZCXQA-UHFFFAOYSA-N
XLogP3.17
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate with MolForge

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Related Compounds

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7770361
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16539862
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2367057
methyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2417603
[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860202
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3593918
methyl 2-[[2-(4-bromophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2789289
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2370458
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7958079

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 16522500) is [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ccc(Br)o2)sc2c1CCC2.
What is the InChIKey of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is SYRZPEDLVZCXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO6S/c1-22-16(21)13-8-3-2-4-10(8)25-14(13)18-12(19)7-23-15(20)9-5-6-11(17)24-9/h5-6H,2-4,7H2,1H3,(H,18,19).
What are the key properties of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 428.26 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 16522500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).