prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

C17H22N2O5S2 — CID 59048576

IUPACprop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1CNC(=O)c1ccc(C(=O)OCC)s1
InChIInChI=1S/C17H22N2O5S2/c1-3-7-24-17(22)19-10-12(25)8-11(19)9-18-15(20)13-5-6-14(26-13)16(21)23-4-2/h3,5-6,11-12,25H,1,4,7-10H2,2H3,(H,18,20)/t11-,12-/m0/s1
InChIKeyJGXKGRBBFTZQCL-RYUDHWBXSA-N
MW398.51 g/mol
LogP2.35
Rot. Bonds7

About prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 59048576) has the molecular formula C17H22N2O5S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID59048576
Molecular FormulaC17H22N2O5S2
Molecular Weight398.51 g/mol
Exact Mass398.10
IUPAC Nameprop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1CNC(=O)c1ccc(C(=O)OCC)s1
InChIInChI=1S/C17H22N2O5S2/c1-3-7-24-17(22)19-10-12(25)8-11(19)9-18-15(20)13-5-6-14(26-13)16(21)23-4-2/h3,5-6,11-12,25H,1,4,7-10H2,2H3,(H,18,20)/t11-,12-/m0/s1
InChIKeyJGXKGRBBFTZQCL-RYUDHWBXSA-N
XLogP2.35
TPSA84.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 59048576) is prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](S)C[C@H]1CNC(=O)c1ccc(C(=O)OCC)s1.
What is the InChIKey of prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is JGXKGRBBFTZQCL-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22N2O5S2/c1-3-7-24-17(22)19-10-12(25)8-11(19)9-18-15(20)13-5-6-14(26-13)16(21)23-4-2/h3,5-6,11-12,25H,1,4,7-10H2,2H3,(H,18,20)/t11-,12-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59048576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).