N-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide

C21H16FNO3S — CID 20865535

IUPACN-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCCN(C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1)c1ccc(F)cc1
InChIInChI=1S/C21H16FNO3S/c1-3-23(14-7-5-13(22)6-8-14)20(24)18-11-16-19(27-18)15-10-12(2)4-9-17(15)26-21(16)25/h4-11H,3H2,1-2H3
InChIKeyYEGRQJNJPCQOHV-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.12
Rot. Bonds3

About N-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide

N-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide (PubChem CID 20865535) has the molecular formula C21H16FNO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is N-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
PubChem CID20865535
Molecular FormulaC21H16FNO3S
Molecular Weight381.43 g/mol
Exact Mass381.08
IUPAC NameN-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCCN(C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1)c1ccc(F)cc1
InChIInChI=1S/C21H16FNO3S/c1-3-23(14-7-5-13(22)6-8-14)20(24)18-11-16-19(27-18)15-10-12(2)4-9-17(15)26-21(16)25/h4-11H,3H2,1-2H3
InChIKeyYEGRQJNJPCQOHV-UHFFFAOYSA-N
XLogP5.12
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.12
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-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide (CID 20865535) is N-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide is CCN(C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1)c1ccc(F)cc1.
What is the InChIKey of N-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The InChIKey is YEGRQJNJPCQOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO3S/c1-3-23(14-7-5-13(22)6-8-14)20(24)18-11-16-19(27-18)15-10-12(2)4-9-17(15)26-21(16)25/h4-11H,3H2,1-2H3.
What are the key properties of N-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
N-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 20865535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).