(3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione

C26H19NO3S — CID 135011966

IUPAC(3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione
SMILESCN(C)c1ccc2c(c1)OC(=O)/C(=C1/C=C(c3ccccc3)Sc3ccccc31)C2=O
InChIInChI=1S/C26H19NO3S/c1-27(2)17-12-13-19-21(14-17)30-26(29)24(25(19)28)20-15-23(16-8-4-3-5-9-16)31-22-11-7-6-10-18(20)22/h3-15H,1-2H3/b24-20-
InChIKeyHFNJZVRZNNVUOF-GFMRDNFCSA-N
MW425.51 g/mol
LogP5.45
Rot. Bonds2

About (3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione

(3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione (PubChem CID 135011966) has the molecular formula C26H19NO3S and a molecular weight of 425.51 g/mol. Its IUPAC name is (3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione.

Molecular Properties

Compound Name(3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione
PubChem CID135011966
Molecular FormulaC26H19NO3S
Molecular Weight425.51 g/mol
Exact Mass425.11
IUPAC Name(3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione
SMILESCN(C)c1ccc2c(c1)OC(=O)/C(=C1/C=C(c3ccccc3)Sc3ccccc31)C2=O
InChIInChI=1S/C26H19NO3S/c1-27(2)17-12-13-19-21(14-17)30-26(29)24(25(19)28)20-15-23(16-8-4-3-5-9-16)31-22-11-7-6-10-18(20)22/h3-15H,1-2H3/b24-20-
InChIKeyHFNJZVRZNNVUOF-GFMRDNFCSA-N
XLogP5.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione?
The IUPAC name of (3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione (CID 135011966) is (3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione.
What is the SMILES notation for (3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione?
The canonical SMILES for (3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione is CN(C)c1ccc2c(c1)OC(=O)/C(=C1/C=C(c3ccccc3)Sc3ccccc31)C2=O.
What is the InChIKey of (3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione?
The InChIKey is HFNJZVRZNNVUOF-GFMRDNFCSA-N. The full InChI is InChI=1S/C26H19NO3S/c1-27(2)17-12-13-19-21(14-17)30-26(29)24(25(19)28)20-15-23(16-8-4-3-5-9-16)31-22-11-7-6-10-18(20)22/h3-15H,1-2H3/b24-20-.
What are the key properties of (3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione?
(3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione has a molecular weight of 425.51 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione is sourced from PubChem (CID 135011966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).