2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate

C28H35NO4S — CID 68703274

IUPAC2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@H](O)c1ccc(C2=C(C#N)CCC2CCCc2ccc(C(=O)OCCO)s2)cc1
InChIInChI=1S/C28H35NO4S/c1-2-3-4-8-25(31)20-9-11-22(12-10-20)27-21(13-14-23(27)19-29)6-5-7-24-15-16-26(34-24)28(32)33-18-17-30/h9-12,15-16,21,25,30-31H,2-8,13-14,17-18H2,1H3/t21?,25-/m0/s1
InChIKeyGAOKTNXDLBKUKQ-QBGQUKIHSA-N
MW481.66 g/mol
LogP6.22
Rot. Bonds13

About 2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate

2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 68703274) has the molecular formula C28H35NO4S and a molecular weight of 481.66 g/mol. Its IUPAC name is 2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
PubChem CID68703274
Molecular FormulaC28H35NO4S
Molecular Weight481.66 g/mol
Exact Mass481.23
IUPAC Name2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@H](O)c1ccc(C2=C(C#N)CCC2CCCc2ccc(C(=O)OCCO)s2)cc1
InChIInChI=1S/C28H35NO4S/c1-2-3-4-8-25(31)20-9-11-22(12-10-20)27-21(13-14-23(27)19-29)6-5-7-24-15-16-26(34-24)28(32)33-18-17-30/h9-12,15-16,21,25,30-31H,2-8,13-14,17-18H2,1H3/t21?,25-/m0/s1
InChIKeyGAOKTNXDLBKUKQ-QBGQUKIHSA-N
XLogP6.22
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate (CID 68703274) is 2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate is CCCCC[C@H](O)c1ccc(C2=C(C#N)CCC2CCCc2ccc(C(=O)OCCO)s2)cc1.
What is the InChIKey of 2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is GAOKTNXDLBKUKQ-QBGQUKIHSA-N. The full InChI is InChI=1S/C28H35NO4S/c1-2-3-4-8-25(31)20-9-11-22(12-10-20)27-21(13-14-23(27)19-29)6-5-7-24-15-16-26(34-24)28(32)33-18-17-30/h9-12,15-16,21,25,30-31H,2-8,13-14,17-18H2,1H3/t21?,25-/m0/s1.
What are the key properties of 2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 481.66 g/mol, XLogP of 6.22, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 68703274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).