4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one

C23H20FNO2S — CID 55411078

IUPAC4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CNC(c3ccc(F)cc3)c3cccs3)cc(=O)oc2c1C
InChIInChI=1S/C23H20FNO2S/c1-14-5-10-19-17(12-21(26)27-23(19)15(14)2)13-25-22(20-4-3-11-28-20)16-6-8-18(24)9-7-16/h3-12,22,25H,13H2,1-2H3
InChIKeyKDQOLWLLTSYHCL-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.49
Rot. Bonds5

About 4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one

4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one (PubChem CID 55411078) has the molecular formula C23H20FNO2S and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one
PubChem CID55411078
Molecular FormulaC23H20FNO2S
Molecular Weight393.48 g/mol
Exact Mass393.12
IUPAC Name4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CNC(c3ccc(F)cc3)c3cccs3)cc(=O)oc2c1C
InChIInChI=1S/C23H20FNO2S/c1-14-5-10-19-17(12-21(26)27-23(19)15(14)2)13-25-22(20-4-3-11-28-20)16-6-8-18(24)9-7-16/h3-12,22,25H,13H2,1-2H3
InChIKeyKDQOLWLLTSYHCL-UHFFFAOYSA-N
XLogP5.49
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one (CID 55411078) is 4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CNC(c3ccc(F)cc3)c3cccs3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is KDQOLWLLTSYHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO2S/c1-14-5-10-19-17(12-21(26)27-23(19)15(14)2)13-25-22(20-4-3-11-28-20)16-6-8-18(24)9-7-16/h3-12,22,25H,13H2,1-2H3.
What are the key properties of 4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one?
4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 393.48 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 55411078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).