6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane

C30H34FN3O3S — CID 166080854

About 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane

6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane (PubChem CID 166080854) has the molecular formula C30H34FN3O3S and a molecular weight of 535.69 g/mol. Its IUPAC name is 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane.

Molecular Properties

• Compound Name: 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane
• PubChem CID: 166080854
• Molecular Formula: C30H34FN3O3S
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.23
• IUPAC Name: 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane
• SMILES: CC.CSNc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)c(C)c(=O)oc23)c1C
• InChI: InChI=1S/C28H28FN3O3S.C2H6/c1-14-9-12-22(20(29)13-14)30-25-16(3)28(34)35-26-23(19-7-6-8-21(15(19)2)31-36-5)17(4)32(18-10-11-18)27(33)24(25)26;1-2/h6-9,12-13,18,30-31H,10-11H2,1-5H3;1-2H3
• InChIKey: IRTXLLBJDBMFEH-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 76.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane?

The IUPAC name of 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane (CID 166080854) is 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane.

What is the SMILES notation for 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane?

The canonical SMILES for 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane is CC.CSNc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)c(C)c(=O)oc23)c1C.

What is the InChIKey of 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane?

The InChIKey is IRTXLLBJDBMFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3S.C2H6/c1-14-9-12-22(20(29)13-14)30-25-16(3)28(34)35-26-23(19-7-6-8-21(15(19)2)31-36-5)17(4)32(18-10-11-18)27(33)24(25)26;1-2/h6-9,12-13,18,30-31H,10-11H2,1-5H3;1-2H3.

What are the key properties of 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane?

6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane has a molecular weight of 535.69 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethyl-8-[2-methyl-3-(methylsulfanylamino)phenyl]pyrano[3,2-c]pyridine-2,5-dione;ethane is sourced from PubChem (CID 166080854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).