methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

C23H31NO4S — CID 118896760

IUPACmethyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCCC#CC[C@H](C)[C@H](O)C=C[C@H]1CCC(=O)N1CCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C23H31NO4S/c1-4-5-6-8-17(2)20(25)13-10-18-11-15-22(26)24(18)16-7-9-19-12-14-21(29-19)23(27)28-3/h10,12-14,17-18,20,25H,4,7-9,11,15-16H2,1-3H3/t17-,18-,20+/m0/s1
InChIKeyAVZCAQNCYODQHK-CMKODMSKSA-N
MW417.57 g/mol
LogP3.82
Rot. Bonds9

About methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 118896760) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
PubChem CID118896760
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Namemethyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCCC#CC[C@H](C)[C@H](O)C=C[C@H]1CCC(=O)N1CCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C23H31NO4S/c1-4-5-6-8-17(2)20(25)13-10-18-11-15-22(26)24(18)16-7-9-19-12-14-21(29-19)23(27)28-3/h10,12-14,17-18,20,25H,4,7-9,11,15-16H2,1-3H3/t17-,18-,20+/m0/s1
InChIKeyAVZCAQNCYODQHK-CMKODMSKSA-N
XLogP3.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (CID 118896760) is methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is CCC#CC[C@H](C)[C@H](O)C=C[C@H]1CCC(=O)N1CCCc1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is AVZCAQNCYODQHK-CMKODMSKSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-4-5-6-8-17(2)20(25)13-10-18-11-15-22(26)24(18)16-7-9-19-12-14-21(29-19)23(27)28-3/h10,12-14,17-18,20,25H,4,7-9,11,15-16H2,1-3H3/t17-,18-,20+/m0/s1.
What are the key properties of methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 417.57 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 118896760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).