2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate

C26H35NO6S — CID 44516936

IUPAC2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
SMILESCCCCCC(O)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2CCCc2ccc(C(=O)OCCO)s2)cc1
InChIInChI=1S/C26H35NO6S/c1-2-3-4-8-22(29)18-9-11-19(12-10-18)27-21(23(30)17-25(27)31)7-5-6-20-13-14-24(34-20)26(32)33-16-15-28/h9-14,21-23,28-30H,2-8,15-17H2,1H3/t21-,22?,23+/m0/s1
InChIKeySYBCGMWNIKTQON-OCESARCHSA-N
MW489.63 g/mol
LogP4.00
Rot. Bonds13

About 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate

2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate (PubChem CID 44516936) has the molecular formula C26H35NO6S and a molecular weight of 489.63 g/mol. Its IUPAC name is 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
PubChem CID44516936
Molecular FormulaC26H35NO6S
Molecular Weight489.63 g/mol
Exact Mass489.22
IUPAC Name2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
SMILESCCCCCC(O)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2CCCc2ccc(C(=O)OCCO)s2)cc1
InChIInChI=1S/C26H35NO6S/c1-2-3-4-8-22(29)18-9-11-19(12-10-18)27-21(23(30)17-25(27)31)7-5-6-20-13-14-24(34-20)26(32)33-16-15-28/h9-14,21-23,28-30H,2-8,15-17H2,1H3/t21-,22?,23+/m0/s1
InChIKeySYBCGMWNIKTQON-OCESARCHSA-N
XLogP4.00
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate (CID 44516936) is 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate is CCCCCC(O)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2CCCc2ccc(C(=O)OCCO)s2)cc1.
What is the InChIKey of 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?
The InChIKey is SYBCGMWNIKTQON-OCESARCHSA-N. The full InChI is InChI=1S/C26H35NO6S/c1-2-3-4-8-22(29)18-9-11-19(12-10-18)27-21(23(30)17-25(27)31)7-5-6-20-13-14-24(34-20)26(32)33-16-15-28/h9-14,21-23,28-30H,2-8,15-17H2,1H3/t21-,22?,23+/m0/s1.
What are the key properties of 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?
2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate has a molecular weight of 489.63 g/mol, XLogP of 4.00, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 44516936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).