6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one

C21H12ClF3OS2 — CID 2740444

IUPAC6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one
SMILESO=C1C(=Cc2cc(-c3ccccc3)c(C(F)(F)F)s2)CSc2ccc(Cl)cc21
InChIInChI=1S/C21H12ClF3OS2/c22-14-6-7-18-17(9-14)19(26)13(11-27-18)8-15-10-16(12-4-2-1-3-5-12)20(28-15)21(23,24)25/h1-10H,11H2
InChIKeyDQIAQQOZLPCXNR-UHFFFAOYSA-N
MW436.91 g/mol
LogP7.46
Rot. Bonds2

About 6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one

6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one (PubChem CID 2740444) has the molecular formula C21H12ClF3OS2 and a molecular weight of 436.91 g/mol. Its IUPAC name is 6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one.

Molecular Properties

Compound Name6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one
PubChem CID2740444
Molecular FormulaC21H12ClF3OS2
Molecular Weight436.91 g/mol
Exact Mass436.00
IUPAC Name6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one
SMILESO=C1C(=Cc2cc(-c3ccccc3)c(C(F)(F)F)s2)CSc2ccc(Cl)cc21
InChIInChI=1S/C21H12ClF3OS2/c22-14-6-7-18-17(9-14)19(26)13(11-27-18)8-15-10-16(12-4-2-1-3-5-12)20(28-15)21(23,24)25/h1-10H,11H2
InChIKeyDQIAQQOZLPCXNR-UHFFFAOYSA-N
XLogP7.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.91
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one?
The IUPAC name of 6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one (CID 2740444) is 6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one.
What is the SMILES notation for 6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one?
The canonical SMILES for 6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one is O=C1C(=Cc2cc(-c3ccccc3)c(C(F)(F)F)s2)CSc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one?
The InChIKey is DQIAQQOZLPCXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3OS2/c22-14-6-7-18-17(9-14)19(26)13(11-27-18)8-15-10-16(12-4-2-1-3-5-12)20(28-15)21(23,24)25/h1-10H,11H2.
What are the key properties of 6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one?
6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one has a molecular weight of 436.91 g/mol, XLogP of 7.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one is sourced from PubChem (CID 2740444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).