ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C17H14Cl3NO3S — CID 19171025

IUPACethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(Cl)ccc(Cl)c2Cl)sc2c1CCC2
InChIInChI=1S/C17H14Cl3NO3S/c1-2-24-17(23)12-8-4-3-5-11(8)25-16(12)21-15(22)13-9(18)6-7-10(19)14(13)20/h6-7H,2-5H2,1H3,(H,21,22)
InChIKeyXFOYDKSONSBDGK-UHFFFAOYSA-N
MW418.73 g/mol
LogP5.63
Rot. Bonds4

About ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19171025) has the molecular formula C17H14Cl3NO3S and a molecular weight of 418.73 g/mol. Its IUPAC name is ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID19171025
Molecular FormulaC17H14Cl3NO3S
Molecular Weight418.73 g/mol
Exact Mass416.98
IUPAC Nameethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(Cl)ccc(Cl)c2Cl)sc2c1CCC2
InChIInChI=1S/C17H14Cl3NO3S/c1-2-24-17(23)12-8-4-3-5-11(8)25-16(12)21-15(22)13-9(18)6-7-10(19)14(13)20/h6-7H,2-5H2,1H3,(H,21,22)
InChIKeyXFOYDKSONSBDGK-UHFFFAOYSA-N
XLogP5.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.73
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3,6-trichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171118
ethyl 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4087523
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4626633
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4580647
ethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1107603
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19171025) is ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(Cl)ccc(Cl)c2Cl)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is XFOYDKSONSBDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3NO3S/c1-2-24-17(23)12-8-4-3-5-11(8)25-16(12)21-15(22)13-9(18)6-7-10(19)14(13)20/h6-7H,2-5H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 418.73 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19171025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).