methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

C27H35NO4S — CID 118691788

IUPACmethyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/C(O)C(C)CCCc2ccccc2)s1
InChIInChI=1S/C27H35NO4S/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,6-8,11-12,14,18-19H2,1-2H3/b16-13+/t20?,22-,24?/m0/s1
InChIKeyLWTJYNJWUFYPPE-KASHDBBCSA-N
MW469.65 g/mol
LogP5.03
Rot. Bonds12

About methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 118691788) has the molecular formula C27H35NO4S and a molecular weight of 469.65 g/mol. Its IUPAC name is methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
PubChem CID118691788
Molecular FormulaC27H35NO4S
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Namemethyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/C(O)C(C)CCCc2ccccc2)s1
InChIInChI=1S/C27H35NO4S/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,6-8,11-12,14,18-19H2,1-2H3/b16-13+/t20?,22-,24?/m0/s1
InChIKeyLWTJYNJWUFYPPE-KASHDBBCSA-N
XLogP5.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate (CID 118691788) is methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/C(O)C(C)CCCc2ccccc2)s1.
What is the InChIKey of methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is LWTJYNJWUFYPPE-KASHDBBCSA-N. The full InChI is InChI=1S/C27H35NO4S/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,6-8,11-12,14,18-19H2,1-2H3/b16-13+/t20?,22-,24?/m0/s1.
What are the key properties of methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 469.65 g/mol, XLogP of 5.03, 12 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)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 118691788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).