5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C24H33NO4S — CID 66909349

IUPAC5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCCC1(C(O)CC=C[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](C#N)C[C@H]2O)CCC1
InChIInChI=1S/C24H33NO4S/c1-2-24(12-5-13-24)22(27)9-4-8-19-18(16(15-25)14-20(19)26)7-3-6-17-10-11-21(30-17)23(28)29/h4,8,10-11,16,18-20,22,26-27H,2-3,5-7,9,12-14H2,1H3,(H,28,29)/t16-,18-,19+,20+,22?/m0/s1
InChIKeyGVQSVHPVLOKUOS-YCUJNSNJSA-N
MW431.60 g/mol
LogP4.79
Rot. Bonds10

About 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 66909349) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID66909349
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Name5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCCC1(C(O)CC=C[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](C#N)C[C@H]2O)CCC1
InChIInChI=1S/C24H33NO4S/c1-2-24(12-5-13-24)22(27)9-4-8-19-18(16(15-25)14-20(19)26)7-3-6-17-10-11-21(30-17)23(28)29/h4,8,10-11,16,18-20,22,26-27H,2-3,5-7,9,12-14H2,1H3,(H,28,29)/t16-,18-,19+,20+,22?/m0/s1
InChIKeyGVQSVHPVLOKUOS-YCUJNSNJSA-N
XLogP4.79
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 66909349) is 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is CCC1(C(O)CC=C[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](C#N)C[C@H]2O)CCC1.
What is the InChIKey of 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is GVQSVHPVLOKUOS-YCUJNSNJSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-2-24(12-5-13-24)22(27)9-4-8-19-18(16(15-25)14-20(19)26)7-3-6-17-10-11-21(30-17)23(28)29/h4,8,10-11,16,18-20,22,26-27H,2-3,5-7,9,12-14H2,1H3,(H,28,29)/t16-,18-,19+,20+,22?/m0/s1.
What are the key properties of 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 431.60 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 66909349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).