methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C17H14BrCl2NO4S — CID 17095303

IUPACmethyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2c(Cl)cc(Cl)cc2Br)sc2c1CCC2
InChIInChI=1S/C17H14BrCl2NO4S/c1-24-17(23)14-9-3-2-4-12(9)26-16(14)21-13(22)7-25-15-10(18)5-8(19)6-11(15)20/h5-6H,2-4,7H2,1H3,(H,21,22)
InChIKeyIBXDHDBTKFPLRU-UHFFFAOYSA-N
MW479.18 g/mol
LogP5.11
Rot. Bonds5

About methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 17095303) has the molecular formula C17H14BrCl2NO4S and a molecular weight of 479.18 g/mol. Its IUPAC name is methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID17095303
Molecular FormulaC17H14BrCl2NO4S
Molecular Weight479.18 g/mol
Exact Mass476.92
IUPAC Namemethyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2c(Cl)cc(Cl)cc2Br)sc2c1CCC2
InChIInChI=1S/C17H14BrCl2NO4S/c1-24-17(23)14-9-3-2-4-12(9)26-16(14)21-13(22)7-25-15-10(18)5-8(19)6-11(15)20/h5-6H,2-4,7H2,1H3,(H,21,22)
InChIKeyIBXDHDBTKFPLRU-UHFFFAOYSA-N
XLogP5.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.18
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(4-bromophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2789289
methyl 2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3282813
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
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-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16537933
methyl 2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
methyl 2-[(2-propan-2-yloxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 115609864
methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16529428
methyl 2-[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3329309
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16540646
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3593918
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 17095303) is methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2c(Cl)cc(Cl)cc2Br)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is IBXDHDBTKFPLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrCl2NO4S/c1-24-17(23)14-9-3-2-4-12(9)26-16(14)21-13(22)7-25-15-10(18)5-8(19)6-11(15)20/h5-6H,2-4,7H2,1H3,(H,21,22).
What are the key properties of methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 479.18 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 17095303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).