methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate

C17H17NO4S — CID 23309923

IUPACmethyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)s1
InChIInChI=1S/C17H17NO4S/c1-3-10-7-11(17(21)22-2)16(23-10)18-14(19)12-8-4-5-9(6-8)13(12)15(18)20/h4-5,7-9,12-13H,3,6H2,1-2H3/t8-,9-,12-,13+/m1/s1
InChIKeyCYHGZIVWKOOGOU-RQSQLSILSA-N
MW331.39 g/mol
LogP2.41
Rot. Bonds3

About methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate

methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate (PubChem CID 23309923) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate
PubChem CID23309923
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)s1
InChIInChI=1S/C17H17NO4S/c1-3-10-7-11(17(21)22-2)16(23-10)18-14(19)12-8-4-5-9(6-8)13(12)15(18)20/h4-5,7-9,12-13H,3,6H2,1-2H3/t8-,9-,12-,13+/m1/s1
InChIKeyCYHGZIVWKOOGOU-RQSQLSILSA-N
XLogP2.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate (CID 23309923) is methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)s1.
What is the InChIKey of methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate?
The InChIKey is CYHGZIVWKOOGOU-RQSQLSILSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-3-10-7-11(17(21)22-2)16(23-10)18-14(19)12-8-4-5-9(6-8)13(12)15(18)20/h4-5,7-9,12-13H,3,6H2,1-2H3/t8-,9-,12-,13+/m1/s1.
What are the key properties of methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate?
methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 23309923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).