(2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one

C15H10Br2OS2 — CID 18226036

IUPAC(2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one
SMILESO=C1/C(=C/c2ccc(Br)s2)CC/C1=C\c1ccc(Br)s1
InChIInChI=1S/C15H10Br2OS2/c16-13-5-3-11(19-13)7-9-1-2-10(15(9)18)8-12-4-6-14(17)20-12/h3-8H,1-2H2/b9-7+,10-8+
InChIKeyJCHGHRDQLMPPJN-FIFLTTCUSA-N
MW430.19 g/mol
LogP6.16
Rot. Bonds2

About (2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one (PubChem CID 18226036) has the molecular formula C15H10Br2OS2 and a molecular weight of 430.19 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one
PubChem CID18226036
Molecular FormulaC15H10Br2OS2
Molecular Weight430.19 g/mol
Exact Mass427.85
IUPAC Name(2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one
SMILESO=C1/C(=C/c2ccc(Br)s2)CC/C1=C\c1ccc(Br)s1
InChIInChI=1S/C15H10Br2OS2/c16-13-5-3-11(19-13)7-9-1-2-10(15(9)18)8-12-4-6-14(17)20-12/h3-8H,1-2H2/b9-7+,10-8+
InChIKeyJCHGHRDQLMPPJN-FIFLTTCUSA-N
XLogP6.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.19
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one (CID 18226036) is (2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one is O=C1/C(=C/c2ccc(Br)s2)CC/C1=C\c1ccc(Br)s1.
What is the InChIKey of (2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one?
The InChIKey is JCHGHRDQLMPPJN-FIFLTTCUSA-N. The full InChI is InChI=1S/C15H10Br2OS2/c16-13-5-3-11(19-13)7-9-1-2-10(15(9)18)8-12-4-6-14(17)20-12/h3-8H,1-2H2/b9-7+,10-8+.
What are the key properties of (2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one has a molecular weight of 430.19 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[(5-bromothiophen-2-yl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 18226036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).