5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione

C30H15F2NO2S2 — CID 134507023

IUPAC5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(-c3cc4c5ccccc5n(-c5ccccc5)c4s3)s2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C30H15F2NO2S2/c31-23-13-19-20(14-24(23)32)29(35)22(28(19)34)12-17-10-11-26(36-17)27-15-21-18-8-4-5-9-25(18)33(30(21)37-27)16-6-2-1-3-7-16/h1-15H
InChIKeyUBYPESOCPPKIOX-UHFFFAOYSA-N
MW523.59 g/mol
LogP8.31
Rot. Bonds3

About 5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione

5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 134507023) has the molecular formula C30H15F2NO2S2 and a molecular weight of 523.59 g/mol. Its IUPAC name is 5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID134507023
Molecular FormulaC30H15F2NO2S2
Molecular Weight523.59 g/mol
Exact Mass523.05
IUPAC Name5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(-c3cc4c5ccccc5n(-c5ccccc5)c4s3)s2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C30H15F2NO2S2/c31-23-13-19-20(14-24(23)32)29(35)22(28(19)34)12-17-10-11-26(36-17)27-15-21-18-8-4-5-9-25(18)33(30(21)37-27)16-6-2-1-3-7-16/h1-15H
InChIKeyUBYPESOCPPKIOX-UHFFFAOYSA-N
XLogP8.31
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione (CID 134507023) is 5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(-c3cc4c5ccccc5n(-c5ccccc5)c4s3)s2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is UBYPESOCPPKIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F2NO2S2/c31-23-13-19-20(14-24(23)32)29(35)22(28(19)34)12-17-10-11-26(36-17)27-15-21-18-8-4-5-9-25(18)33(30(21)37-27)16-6-2-1-3-7-16/h1-15H.
What are the key properties of 5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione?
5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 523.59 g/mol, XLogP of 8.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 134507023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).