(3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione

C31H18N2O3S — CID 168735445

IUPAC(3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione
SMILESO=C1Oc2cc3ccccc3cc2C(=O)/C1=C/c1nc2sc(-c3ccccc3)cc2n1-c1ccccc1
InChIInChI=1S/C31H18N2O3S/c34-29-23-15-20-11-7-8-12-21(20)16-26(23)36-31(35)24(29)17-28-32-30-25(33(28)22-13-5-2-6-14-22)18-27(37-30)19-9-3-1-4-10-19/h1-18H/b24-17-
InChIKeyNJUVZENCDWUMKY-ULJHMMPZSA-N
MW498.56 g/mol
LogP7.09
Rot. Bonds3

About (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione

(3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione (PubChem CID 168735445) has the molecular formula C31H18N2O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione
PubChem CID168735445
Molecular FormulaC31H18N2O3S
Molecular Weight498.56 g/mol
Exact Mass498.10
IUPAC Name(3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione
SMILESO=C1Oc2cc3ccccc3cc2C(=O)/C1=C/c1nc2sc(-c3ccccc3)cc2n1-c1ccccc1
InChIInChI=1S/C31H18N2O3S/c34-29-23-15-20-11-7-8-12-21(20)16-26(23)36-31(35)24(29)17-28-32-30-25(33(28)22-13-5-2-6-14-22)18-27(37-30)19-9-3-1-4-10-19/h1-18H/b24-17-
InChIKeyNJUVZENCDWUMKY-ULJHMMPZSA-N
XLogP7.09
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione?
The IUPAC name of (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione (CID 168735445) is (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione.
What is the SMILES notation for (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione?
The canonical SMILES for (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione is O=C1Oc2cc3ccccc3cc2C(=O)/C1=C/c1nc2sc(-c3ccccc3)cc2n1-c1ccccc1.
What is the InChIKey of (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione?
The InChIKey is NJUVZENCDWUMKY-ULJHMMPZSA-N. The full InChI is InChI=1S/C31H18N2O3S/c34-29-23-15-20-11-7-8-12-21(20)16-26(23)36-31(35)24(29)17-28-32-30-25(33(28)22-13-5-2-6-14-22)18-27(37-30)19-9-3-1-4-10-19/h1-18H/b24-17-.
What are the key properties of (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione?
(3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione has a molecular weight of 498.56 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]benzo[g]chromene-2,4-dione is sourced from PubChem (CID 168735445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).