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

C28H35NO4S — CID 59355068

IUPAC2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
SMILES[C-]#[N+]C1=C(c2ccc(C(O)CCCCC)cc2)C(CCCc2ccc(C(=O)OCCO)s2)CC1
InChIInChI=1S/C28H35NO4S/c1-3-4-5-9-25(31)20-10-12-22(13-11-20)27-21(14-16-24(27)29-2)7-6-8-23-15-17-26(34-23)28(32)33-19-18-30/h10-13,15,17,21,25,30-31H,3-9,14,16,18-19H2,1H3
InChIKeyPSKUOQJMSCWHBS-UHFFFAOYSA-N
MW481.66 g/mol
LogP6.57
Rot. Bonds13

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

2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 59355068) has the molecular formula C28H35NO4S and a molecular weight of 481.66 g/mol. Its IUPAC name is 2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
PubChem CID59355068
Molecular FormulaC28H35NO4S
Molecular Weight481.66 g/mol
Exact Mass481.23
IUPAC Name2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
SMILES[C-]#[N+]C1=C(c2ccc(C(O)CCCCC)cc2)C(CCCc2ccc(C(=O)OCCO)s2)CC1
InChIInChI=1S/C28H35NO4S/c1-3-4-5-9-25(31)20-10-12-22(13-11-20)27-21(14-16-24(27)29-2)7-6-8-23-15-17-26(34-23)28(32)33-19-18-30/h10-13,15,17,21,25,30-31H,3-9,14,16,18-19H2,1H3
InChIKeyPSKUOQJMSCWHBS-UHFFFAOYSA-N
XLogP6.57
TPSA71.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate with MolForge

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Related Compounds

2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
CID 68703274
5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 24998432
5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59298761
5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59355164
2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 44516936
propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 70660624
1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate
CID 145057758
[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 121266194
methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 25211110
5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid
CID 59355140
5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid;(1S)-1-[4-[(5S)-2-chloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopenten-1-yl]phenyl]hexan-1-ol;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate;methyl 5-[3-[(1S)-3-chloro-2-[4-[(1R)-1-(4-nitrobenzoyl)oxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
CID 160750343
(1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate
CID 143727954

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate (CID 59355068) is 2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate is [C-]#[N+]C1=C(c2ccc(C(O)CCCCC)cc2)C(CCCc2ccc(C(=O)OCCO)s2)CC1.
What is the InChIKey of 2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is PSKUOQJMSCWHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4S/c1-3-4-5-9-25(31)20-10-12-22(13-11-20)27-21(14-16-24(27)29-2)7-6-8-23-15-17-26(34-23)28(32)33-19-18-30/h10-13,15,17,21,25,30-31H,3-9,14,16,18-19H2,1H3.
What are the key properties of 2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate?
2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 481.66 g/mol, XLogP of 6.57, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 59355068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).