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

C30H19NO2S2 — CID 137477238

IUPAC2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)s2)C(=O)c2ccccc21
InChIInChI=1S/C30H19NO2S2/c32-29-23-13-7-8-14-24(23)30(33)25(29)19-22-15-16-26(34-22)27-17-18-28(35-27)31(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-19H
InChIKeyABQZRCILJRHCHE-UHFFFAOYSA-N
MW489.62 g/mol
LogP8.41
Rot. Bonds5

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

2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 137477238) has the molecular formula C30H19NO2S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID137477238
Molecular FormulaC30H19NO2S2
Molecular Weight489.62 g/mol
Exact Mass489.09
IUPAC Name2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)s2)C(=O)c2ccccc21
InChIInChI=1S/C30H19NO2S2/c32-29-23-13-7-8-14-24(23)30(33)25(29)19-22-15-16-26(34-22)27-17-18-28(35-27)31(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-19H
InChIKeyABQZRCILJRHCHE-UHFFFAOYSA-N
XLogP8.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 58.41
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 2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 137477238) is 2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)s2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is ABQZRCILJRHCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19NO2S2/c32-29-23-13-7-8-14-24(23)30(33)25(29)19-22-15-16-26(34-22)27-17-18-28(35-27)31(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-19H.
What are the key properties of 2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 489.62 g/mol, XLogP of 8.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 137477238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).