cis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile

C24H33NO3S — CID 88530316

IUPACcis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile
SMILESCCC1(C(O)C/C=C/C2[C@@H](CCCc3ccc(C=O)s3)C(C#N)C[C@H]2O)CCC1
InChIInChI=1S/C24H33NO3S/c1-2-24(12-5-13-24)23(28)9-4-8-21-20(17(15-25)14-22(21)27)7-3-6-18-10-11-19(16-26)29-18/h4,8,10-11,16-17,20-23,27-28H,2-3,5-7,9,12-14H2,1H3/b8-4+/t17?,20-,21?,22+,23?/m0/s1
InChIKeyJRMYVICWXLEHSL-UMQLEBQQSA-N
MW415.60 g/mol
LogP4.91
Rot. Bonds10

About cis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile

cis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile (PubChem CID 88530316) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is cis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile.

Molecular Properties

Compound Namecis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile
PubChem CID88530316
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC Namecis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile
SMILESCCC1(C(O)C/C=C/C2[C@@H](CCCc3ccc(C=O)s3)C(C#N)C[C@H]2O)CCC1
InChIInChI=1S/C24H33NO3S/c1-2-24(12-5-13-24)23(28)9-4-8-21-20(17(15-25)14-22(21)27)7-3-6-18-10-11-19(16-26)29-18/h4,8,10-11,16-17,20-23,27-28H,2-3,5-7,9,12-14H2,1H3/b8-4+/t17?,20-,21?,22+,23?/m0/s1
InChIKeyJRMYVICWXLEHSL-UMQLEBQQSA-N
XLogP4.91
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile?
The IUPAC name of cis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile (CID 88530316) is cis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile.
What is the SMILES notation for cis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile?
The canonical SMILES for cis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile is CCC1(C(O)C/C=C/C2[C@@H](CCCc3ccc(C=O)s3)C(C#N)C[C@H]2O)CCC1.
What is the InChIKey of cis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile?
The InChIKey is JRMYVICWXLEHSL-UMQLEBQQSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-2-24(12-5-13-24)23(28)9-4-8-21-20(17(15-25)14-22(21)27)7-3-6-18-10-11-19(16-26)29-18/h4,8,10-11,16-17,20-23,27-28H,2-3,5-7,9,12-14H2,1H3/b8-4+/t17?,20-,21?,22+,23?/m0/s1.
What are the key properties of cis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile?
cis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile has a molecular weight of 415.60 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[3-(5-formylthiophen-2-yl)propyl]-4-hydroxycyclopentane-1-carbonitrile is sourced from PubChem (CID 88530316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).