methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C18H15ClFNO5S — CID 16529428

IUPACmethyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc(F)cc2Cl)sc2c1CCC2
InChIInChI=1S/C18H15ClFNO5S/c1-25-18(24)15-11-3-2-4-13(11)27-16(15)21-14(22)8-26-17(23)10-6-5-9(20)7-12(10)19/h5-7H,2-4,8H2,1H3,(H,21,22)
InChIKeyNOKVCNSTRFKJSN-UHFFFAOYSA-N
MW411.84 g/mol
LogP3.61
Rot. Bonds5

About methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 16529428) has the molecular formula C18H15ClFNO5S and a molecular weight of 411.84 g/mol. Its IUPAC name is methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID16529428
Molecular FormulaC18H15ClFNO5S
Molecular Weight411.84 g/mol
Exact Mass411.03
IUPAC Namemethyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc(F)cc2Cl)sc2c1CCC2
InChIInChI=1S/C18H15ClFNO5S/c1-25-18(24)15-11-3-2-4-13(11)27-16(15)21-14(22)8-26-17(23)10-6-5-9(20)7-12(10)19/h5-7H,2-4,8H2,1H3,(H,21,22)
InChIKeyNOKVCNSTRFKJSN-UHFFFAOYSA-N
XLogP3.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

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-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16537933
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
ethyl 2-[[2-(2-chloro-4-fluoroanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2109054
methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5013717
methyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2417603
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775686
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627188
[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860202
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 3949374
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 methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 16529428) is methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ccc(F)cc2Cl)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is NOKVCNSTRFKJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO5S/c1-25-18(24)15-11-3-2-4-13(11)27-16(15)21-14(22)8-26-17(23)10-6-5-9(20)7-12(10)19/h5-7H,2-4,8H2,1H3,(H,21,22).
What are the key properties of methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 411.84 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-chloro-4-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 16529428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).