N-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide

C21H14F3NO3S — CID 15987618

IUPACN-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide
SMILESCCN(C(=O)c1cc2c(=O)oc3ccccc3c2s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3NO3S/c1-2-25(13-7-5-6-12(10-13)21(22,23)24)19(26)17-11-15-18(29-17)14-8-3-4-9-16(14)28-20(15)27/h3-11H,2H2,1H3
InChIKeyLJZXNFGIAOBSBK-UHFFFAOYSA-N
MW417.41 g/mol
LogP5.69
Rot. Bonds3

About N-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide

N-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide (PubChem CID 15987618) has the molecular formula C21H14F3NO3S and a molecular weight of 417.41 g/mol. Its IUPAC name is N-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide
PubChem CID15987618
Molecular FormulaC21H14F3NO3S
Molecular Weight417.41 g/mol
Exact Mass417.06
IUPAC NameN-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide
SMILESCCN(C(=O)c1cc2c(=O)oc3ccccc3c2s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3NO3S/c1-2-25(13-7-5-6-12(10-13)21(22,23)24)19(26)17-11-15-18(29-17)14-8-3-4-9-16(14)28-20(15)27/h3-11H,2H2,1H3
InChIKeyLJZXNFGIAOBSBK-UHFFFAOYSA-N
XLogP5.69
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide (CID 15987618) is N-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide is CCN(C(=O)c1cc2c(=O)oc3ccccc3c2s1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide?
The InChIKey is LJZXNFGIAOBSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO3S/c1-2-25(13-7-5-6-12(10-13)21(22,23)24)19(26)17-11-15-18(29-17)14-8-3-4-9-16(14)28-20(15)27/h3-11H,2H2,1H3.
What are the key properties of N-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide?
N-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide has a molecular weight of 417.41 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 15987618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).