2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide

C25H16F4N2O5S — CID 17315609

About 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide

2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17315609) has the molecular formula C25H16F4N2O5S and a molecular weight of 532.47 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
• PubChem CID: 17315609
• Molecular Formula: C25H16F4N2O5S
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.07
• IUPAC Name: 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
• SMILES: COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1c(F)c(F)c(OC)c(F)c1F
• InChI: InChI=1S/C25H16F4N2O5S/c1-34-16-8-7-11(13-9-12-5-3-4-6-15(12)36-24(13)33)10-14(16)30-25(37)31-23(32)17-18(26)20(28)22(35-2)21(29)19(17)27/h3-10H,1-2H3,(H2,30,31,32,37)
• InChIKey: HUVXCEOSBCSPNA-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 89.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?

The IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (CID 17315609) is 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1c(F)c(F)c(OC)c(F)c1F.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?

The InChIKey is HUVXCEOSBCSPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N2O5S/c1-34-16-8-7-11(13-9-12-5-3-4-6-15(12)36-24(13)33)10-14(16)30-25(37)31-23(32)17-18(26)20(28)22(35-2)21(29)19(17)27/h3-10H,1-2H3,(H2,30,31,32,37).

What are the key properties of 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?

2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 532.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17315609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).