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

C19H20N2O6S — CID 9205389

IUPACethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])sc2c1CCC2
InChIInChI=1S/C19H20N2O6S/c1-3-26-19(23)16-12-7-6-10-15(12)28-18(16)20-17(22)11(2)27-14-9-5-4-8-13(14)21(24)25/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyYHTRDKLFQVBKGB-LLVKDONJSA-N
MW404.44 g/mol
LogP3.73
Rot. Bonds7

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

ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 9205389) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID9205389
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Nameethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])sc2c1CCC2
InChIInChI=1S/C19H20N2O6S/c1-3-26-19(23)16-12-7-6-10-15(12)28-18(16)20-17(22)11(2)27-14-9-5-4-8-13(14)21(24)25/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyYHTRDKLFQVBKGB-LLVKDONJSA-N
XLogP3.73
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (6S)-6-methyl-2-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2423984
2-[2-(2-nitrophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4943749
ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16958764
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
ethyl 2-[2-(2,6-dimethylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4958471
methyl 2-[2-(2-methylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4931539
ethyl 2-[2-(2-methylbenzoyl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4837792
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283063
ethyl 2-[[(2R)-2-(2-methoxyphenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9181465
methyl 2-[2-(2-propan-2-ylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46764551
methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 93488284
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1001464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 9205389) is ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])sc2c1CCC2.
What is the InChIKey of ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is YHTRDKLFQVBKGB-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-3-26-19(23)16-12-7-6-10-15(12)28-18(16)20-17(22)11(2)27-14-9-5-4-8-13(14)21(24)25/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,20,22)/t11-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 9205389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).