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

C24H31NO4S — CID 86297754

IUPACmethyl 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
SMILESCCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1C/C=C\c1ccc(C(=O)OC)s1
InChIInChI=1S/C24H31NO4S/c1-4-5-6-7-9-18(2)21(26)14-11-19-12-16-23(27)25(19)17-8-10-20-13-15-22(30-20)24(28)29-3/h8,10-11,13-15,18-19,21,26H,4-5,9,12,16-17H2,1-3H3/b10-8-,14-11+/t18-,19-,21+/m0/s1
InChIKeyZCWFJOHTEPXVLA-HJTASCSMSA-N
MW429.58 g/mol
LogP4.29
Rot. Bonds9

About 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

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 (PubChem CID 86297754) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID86297754
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Namemethyl 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
SMILESCCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1C/C=C\c1ccc(C(=O)OC)s1
InChIInChI=1S/C24H31NO4S/c1-4-5-6-7-9-18(2)21(26)14-11-19-12-16-23(27)25(19)17-8-10-20-13-15-22(30-20)24(28)29-3/h8,10-11,13-15,18-19,21,26H,4-5,9,12,16-17H2,1-3H3/b10-8-,14-11+/t18-,19-,21+/m0/s1
InChIKeyZCWFJOHTEPXVLA-HJTASCSMSA-N
XLogP4.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.29
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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1C/C=C\c1ccc(C(=O)OC)s1.
What is the InChIKey of 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?
The InChIKey is ZCWFJOHTEPXVLA-HJTASCSMSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-4-5-6-7-9-18(2)21(26)14-11-19-12-16-23(27)25(19)17-8-10-20-13-15-22(30-20)24(28)29-3/h8,10-11,13-15,18-19,21,26H,4-5,9,12,16-17H2,1-3H3/b10-8-,14-11+/t18-,19-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 429.58 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86297754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).