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

C27H31NO4S — CID 86298371

About 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

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 (PubChem CID 86298371) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 86298371
• Molecular Formula: C27H31NO4S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.20
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)[C@H](C)CC#Cc2ccccc2)s1
• InChI: InChI=1S/C27H31NO4S/c1-20(8-6-11-21-9-4-3-5-10-21)24(29)16-13-22-14-18-26(30)28(22)19-7-12-23-15-17-25(33-23)27(31)32-2/h3-5,9-10,13,15-17,20,22,24,29H,7-8,12,14,18-19H2,1-2H3/b16-13+/t20-,22+,24-/m1/s1
• InChIKey: MPQNGSFETCOJTQ-FWILWFKNSA-N
• XLogP: 4.45
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)[C@H](C)CC#Cc2ccccc2)s1.

What is the InChIKey of 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?

The InChIKey is MPQNGSFETCOJTQ-FWILWFKNSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-20(8-6-11-21-9-4-3-5-10-21)24(29)16-13-22-14-18-26(30)28(22)19-7-12-23-15-17-25(33-23)27(31)32-2/h3-5,9-10,13,15-17,20,22,24,29H,7-8,12,14,18-19H2,1-2H3/b16-13+/t20-,22+,24-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 465.62 g/mol, XLogP of 4.45, 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,3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 86298371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).