4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione

C23H28N2O3S2 — CID 126710065

IUPAC4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione
SMILESCCCCC/N=C1\C=CC(C2C(=O)C(O)=C(c3ccc(N4CCCCC4)s3)C2=O)S1
InChIInChI=1S/C23H28N2O3S2/c1-2-3-5-12-24-17-10-8-15(29-17)19-21(26)20(23(28)22(19)27)16-9-11-18(30-16)25-13-6-4-7-14-25/h8-11,15,19,28H,2-7,12-14H2,1H3/b24-17+
InChIKeyBHNYIIJQNMRPLV-JJIBRWJFSA-N
MW444.62 g/mol
LogP5.04
Rot. Bonds7

About 4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione

4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione (PubChem CID 126710065) has the molecular formula C23H28N2O3S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione
PubChem CID126710065
Molecular FormulaC23H28N2O3S2
Molecular Weight444.62 g/mol
Exact Mass444.15
IUPAC Name4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione
SMILESCCCCC/N=C1\C=CC(C2C(=O)C(O)=C(c3ccc(N4CCCCC4)s3)C2=O)S1
InChIInChI=1S/C23H28N2O3S2/c1-2-3-5-12-24-17-10-8-15(29-17)19-21(26)20(23(28)22(19)27)16-9-11-18(30-16)25-13-6-4-7-14-25/h8-11,15,19,28H,2-7,12-14H2,1H3/b24-17+
InChIKeyBHNYIIJQNMRPLV-JJIBRWJFSA-N
XLogP5.04
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione (CID 126710065) is 4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione is CCCCC/N=C1\C=CC(C2C(=O)C(O)=C(c3ccc(N4CCCCC4)s3)C2=O)S1.
What is the InChIKey of 4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione?
The InChIKey is BHNYIIJQNMRPLV-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H28N2O3S2/c1-2-3-5-12-24-17-10-8-15(29-17)19-21(26)20(23(28)22(19)27)16-9-11-18(30-16)25-13-6-4-7-14-25/h8-11,15,19,28H,2-7,12-14H2,1H3/b24-17+.
What are the key properties of 4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione?
4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione has a molecular weight of 444.62 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(5-pentylimino-2H-thiophen-2-yl)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 126710065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).