ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C17H17N3O6S — CID 5213528

IUPACethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2cccnc2[N+](=O)[O-])sc2c1CCC2
InChIInChI=1S/C17H17N3O6S/c1-2-25-17(22)14-10-5-3-7-12(10)27-16(14)19-13(21)9-26-11-6-4-8-18-15(11)20(23)24/h4,6,8H,2-3,5,7,9H2,1H3,(H,19,21)
InChIKeyGRYVPCYEEBZQMP-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.73
Rot. Bonds7

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

ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 5213528) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID5213528
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Nameethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2cccnc2[N+](=O)[O-])sc2c1CCC2
InChIInChI=1S/C17H17N3O6S/c1-2-25-17(22)14-10-5-3-7-12(10)27-16(14)19-13(21)9-26-11-6-4-8-18-15(11)20(23)24/h4,6,8H,2-3,5,7,9H2,1H3,(H,19,21)
InChIKeyGRYVPCYEEBZQMP-UHFFFAOYSA-N
XLogP2.73
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1042634
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283063
ethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1107603
ethyl 2-[[2-(2-ethoxyanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9102202
ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 986403
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4626633
ethyl 6-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950123
ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9205389
ethyl 2-[[2-(2-aminobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595667
methyl 2-[[2-(2-cyanophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2406284
ethyl 2-[[2-[2-[(2-ethoxybenzoyl)amino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 42964649

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 5213528) is ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2cccnc2[N+](=O)[O-])sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is GRYVPCYEEBZQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-2-25-17(22)14-10-5-3-7-12(10)27-16(14)19-13(21)9-26-11-6-4-8-18-15(11)20(23)24/h4,6,8H,2-3,5,7,9H2,1H3,(H,19,21).
What are the key properties of ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 391.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5213528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).