(2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione

C23H13F3NO2PS — CID 170174797

IUPAC(2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione
SMILESCn1c(-c2ccccc2)cc2sc(/C=C3\C(=O)c4c(F)c(F)c(P)c(F)c4C3=O)cc21
InChIInChI=1S/C23H13F3NO2PS/c1-27-13(10-5-3-2-4-6-10)9-15-14(27)8-11(31-15)7-12-21(28)16-17(22(12)29)19(25)23(30)20(26)18(16)24/h2-9H,30H2,1H3/b12-7+
InChIKeyDHQMLYBRCXKNFS-KPKJPENVSA-N
MW455.40 g/mol
LogP5.29
Rot. Bonds2

About (2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione

(2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione (PubChem CID 170174797) has the molecular formula C23H13F3NO2PS and a molecular weight of 455.40 g/mol. Its IUPAC name is (2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione.

Molecular Properties

Compound Name(2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione
PubChem CID170174797
Molecular FormulaC23H13F3NO2PS
Molecular Weight455.40 g/mol
Exact Mass455.04
IUPAC Name(2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione
SMILESCn1c(-c2ccccc2)cc2sc(/C=C3\C(=O)c4c(F)c(F)c(P)c(F)c4C3=O)cc21
InChIInChI=1S/C23H13F3NO2PS/c1-27-13(10-5-3-2-4-6-10)9-15-14(27)8-11(31-15)7-12-21(28)16-17(22(12)29)19(25)23(30)20(26)18(16)24/h2-9H,30H2,1H3/b12-7+
InChIKeyDHQMLYBRCXKNFS-KPKJPENVSA-N
XLogP5.29
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.29
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione?
The IUPAC name of (2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione (CID 170174797) is (2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione.
What is the SMILES notation for (2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione?
The canonical SMILES for (2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione is Cn1c(-c2ccccc2)cc2sc(/C=C3\C(=O)c4c(F)c(F)c(P)c(F)c4C3=O)cc21.
What is the InChIKey of (2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione?
The InChIKey is DHQMLYBRCXKNFS-KPKJPENVSA-N. The full InChI is InChI=1S/C23H13F3NO2PS/c1-27-13(10-5-3-2-4-6-10)9-15-14(27)8-11(31-15)7-12-21(28)16-17(22(12)29)19(25)23(30)20(26)18(16)24/h2-9H,30H2,1H3/b12-7+.
What are the key properties of (2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione?
(2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione has a molecular weight of 455.40 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,5,7-trifluoro-2-[(4-methyl-5-phenylthieno[3,2-b]pyrrol-2-yl)methylidene]-6-phosphanylindene-1,3-dione is sourced from PubChem (CID 170174797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).