ethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H23NO5S — CID 7238886

IUPACethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc3c(s2)CCC3)c1C
InChIInChI=1S/C20H23NO5S/c1-5-25-20(24)16-10(2)17(21-11(16)3)18(22)12(4)26-19(23)15-9-13-7-6-8-14(13)27-15/h9,12,21H,5-8H2,1-4H3/t12-/m0/s1
InChIKeyLXGPOOCNPPLLKO-LBPRGKRZSA-N
MW389.47 g/mol
LogP3.79
Rot. Bonds6

About ethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7238886) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7238886
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Nameethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc3c(s2)CCC3)c1C
InChIInChI=1S/C20H23NO5S/c1-5-25-20(24)16-10(2)17(21-11(16)3)18(22)12(4)26-19(23)15-9-13-7-6-8-14(13)27-15/h9,12,21H,5-8H2,1-4H3/t12-/m0/s1
InChIKeyLXGPOOCNPPLLKO-LBPRGKRZSA-N
XLogP3.79
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,4-dimethyl-5-[(2S)-2-(5-methylthiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7837938
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352074
ethyl 5-[(2S)-2-(2-ethoxyacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8709508
ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7781166
ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7968106
ethyl 5-[(2S)-2-(4-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8580786
ethyl 2,4-dimethyl-5-[(2R)-2-(2,4,5-trimethylfuran-3-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 40730605
ethyl 5-[2-(4-chloro-3-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16537974
ethyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7861994
ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7669706
4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851721
ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8763261

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7238886) is ethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc3c(s2)CCC3)c1C.
What is the InChIKey of ethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LXGPOOCNPPLLKO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-5-25-20(24)16-10(2)17(21-11(16)3)18(22)12(4)26-19(23)15-9-13-7-6-8-14(13)27-15/h9,12,21H,5-8H2,1-4H3/t12-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7238886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).