methyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

C24H33NO4S — CID 155027443

IUPACmethyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCCC#CC[C@H](C)[C@H](O)/C=C(\C)[C@H]1CCC(=O)N1CCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C24H33NO4S/c1-5-6-7-9-17(2)21(26)16-18(3)20-12-14-23(27)25(20)15-8-10-19-11-13-22(30-19)24(28)29-4/h11,13,16-17,20-21,26H,5,8-10,12,14-15H2,1-4H3/b18-16+/t17-,20+,21+/m0/s1
InChIKeyLRUNQJUSMLMCJZ-DBPAOHQDSA-N
MW431.60 g/mol
LogP4.21
Rot. Bonds9

About methyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 155027443) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is methyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
PubChem CID155027443
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Namemethyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCCC#CC[C@H](C)[C@H](O)/C=C(\C)[C@H]1CCC(=O)N1CCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C24H33NO4S/c1-5-6-7-9-17(2)21(26)16-18(3)20-12-14-23(27)25(20)15-8-10-19-11-13-22(30-19)24(28)29-4/h11,13,16-17,20-21,26H,5,8-10,12,14-15H2,1-4H3/b18-16+/t17-,20+,21+/m0/s1
InChIKeyLRUNQJUSMLMCJZ-DBPAOHQDSA-N
XLogP4.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.21
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'}

Analyze methyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118896774
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
methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 86296571
5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90424980
5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90451526
methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 86298371
methyl 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118896925
5-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118896755
5-[3-[2-[(3R,4R)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118896750
methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 87714474
methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
CID 160519082
methyl 5-[3-[(2R)-2-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
CID 118896693

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (CID 155027443) is methyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is CCC#CC[C@H](C)[C@H](O)/C=C(\C)[C@H]1CCC(=O)N1CCCc1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is LRUNQJUSMLMCJZ-DBPAOHQDSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-5-6-7-9-17(2)21(26)16-18(3)20-12-14-23(27)25(20)15-8-10-19-11-13-22(30-19)24(28)29-4/h11,13,16-17,20-21,26H,5,8-10,12,14-15H2,1-4H3/b18-16+/t17-,20+,21+/m0/s1.
What are the key properties of methyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(2R)-2-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 431.60 g/mol, XLogP of 4.21, 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-[(E,4S,5S)-4-hydroxy-5-methyldec-2-en-7-yn-2-yl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 155027443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).