prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate

C22H30N2O7S2 — CID 22986139

IUPACprop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(SC(=O)OC(C)(C)C)CC1CNC(=O)c1ccc(C(=O)OCC)s1
InChIInChI=1S/C22H30N2O7S2/c1-6-10-30-20(27)24-13-15(32-21(28)31-22(3,4)5)11-14(24)12-23-18(25)16-8-9-17(33-16)19(26)29-7-2/h6,8-9,14-15H,1,7,10-13H2,2-5H3,(H,23,25)
InChIKeyHWUJATABOZXDOL-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.09
Rot. Bonds8

About prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate

prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 22986139) has the molecular formula C22H30N2O7S2 and a molecular weight of 498.62 g/mol. Its IUPAC name is prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
PubChem CID22986139
Molecular FormulaC22H30N2O7S2
Molecular Weight498.62 g/mol
Exact Mass498.15
IUPAC Nameprop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(SC(=O)OC(C)(C)C)CC1CNC(=O)c1ccc(C(=O)OCC)s1
InChIInChI=1S/C22H30N2O7S2/c1-6-10-30-20(27)24-13-15(32-21(28)31-22(3,4)5)11-14(24)12-23-18(25)16-8-9-17(33-16)19(26)29-7-2/h6,8-9,14-15H,1,7,10-13H2,2-5H3,(H,23,25)
InChIKeyHWUJATABOZXDOL-UHFFFAOYSA-N
XLogP4.09
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate (CID 22986139) is prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(SC(=O)OC(C)(C)C)CC1CNC(=O)c1ccc(C(=O)OCC)s1.
What is the InChIKey of prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is HWUJATABOZXDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7S2/c1-6-10-30-20(27)24-13-15(32-21(28)31-22(3,4)5)11-14(24)12-23-18(25)16-8-9-17(33-16)19(26)29-7-2/h6,8-9,14-15H,1,7,10-13H2,2-5H3,(H,23,25).
What are the key properties of prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 498.62 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22986139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).