2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione

C22H25NO2S — CID 5150885

IUPAC2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCCN(CCCC)c1ccc(C=C2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C22H25NO2S/c1-3-5-13-23(14-6-4-2)20-12-11-16(26-20)15-19-21(24)17-9-7-8-10-18(17)22(19)25/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyKEOWQFSDZLMXFK-UHFFFAOYSA-N
MW367.51 g/mol
LogP5.62
Rot. Bonds8

About 2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione

2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 5150885) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is 2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID5150885
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCCN(CCCC)c1ccc(C=C2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C22H25NO2S/c1-3-5-13-23(14-6-4-2)20-12-11-16(26-20)15-19-21(24)17-9-7-8-10-18(17)22(19)25/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyKEOWQFSDZLMXFK-UHFFFAOYSA-N
XLogP5.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione (CID 5150885) is 2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione is CCCCN(CCCC)c1ccc(C=C2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is KEOWQFSDZLMXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-3-5-13-23(14-6-4-2)20-12-11-16(26-20)15-19-21(24)17-9-7-8-10-18(17)22(19)25/h7-12,15H,3-6,13-14H2,1-2H3.
What are the key properties of 2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 367.51 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dibutylamino)thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 5150885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).