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

C23H27NO4S — CID 118896693

IUPACmethyl 5-[3-[(2R)-2-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
SMILESCCC#CCC(C)[C@@H](O)C=C[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)OC)s1
InChIInChI=1S/C23H27NO4S/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,4,8,11,15-16H2,1-3H3/t17?,18-,20-/m0/s1
InChIKeyVMFROVKJYQMOJO-WSTRIDTPSA-N
MW413.54 g/mol
LogP3.23
Rot. Bonds6

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

methyl 5-[3-[(2R)-2-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate (PubChem CID 118896693) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is methyl 5-[3-[(2R)-2-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(2R)-2-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
PubChem CID118896693
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Namemethyl 5-[3-[(2R)-2-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
SMILESCCC#CCC(C)[C@@H](O)C=C[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)OC)s1
InChIInChI=1S/C23H27NO4S/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,4,8,11,15-16H2,1-3H3/t17?,18-,20-/m0/s1
InChIKeyVMFROVKJYQMOJO-WSTRIDTPSA-N
XLogP3.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.23
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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Related Compounds

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-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
CID 86297753
methyl 5-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
CID 118897001
5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid
CID 118896886
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-formyl-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
CID 90451382
methyl 5-[(Z)-3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylate
CID 86297754
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-[(3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118896925

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2R)-2-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate?
The IUPAC name of 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) is methyl 5-[3-[(2R)-2-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(2R)-2-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(2R)-2-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate is CCC#CCC(C)[C@@H](O)C=C[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[3-[(2R)-2-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate?
The InChIKey is VMFROVKJYQMOJO-WSTRIDTPSA-N. The full InChI is InChI=1S/C23H27NO4S/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,4,8,11,15-16H2,1-3H3/t17?,18-,20-/m0/s1.
What are the key properties of methyl 5-[3-[(2R)-2-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate?
methyl 5-[3-[(2R)-2-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 3.23, 6 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-[(3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate is sourced from PubChem (CID 118896693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).