5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C24H26F2N2O4S — CID 138700422

About 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 138700422) has the molecular formula C24H26F2N2O4S and a molecular weight of 476.55 g/mol. Its IUPAC name is 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• PubChem CID: 138700422
• Molecular Formula: C24H26F2N2O4S
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.16
• IUPAC Name: 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• SMILES: CCN(CC)C/C=C\c1cc(F)ccc1S(=O)Nc1cc(F)c2c(c1C(=O)O)OCC1CC21
• InChI: InChI=1S/C24H26F2N2O4S/c1-3-28(4-2)9-5-6-14-10-16(25)7-8-20(14)33(31)27-19-12-18(26)21-17-11-15(17)13-32-23(21)22(19)24(29)30/h5-8,10,12,15,17,27H,3-4,9,11,13H2,1-2H3,(H,29,30)/b6-5-
• InChIKey: NJFSPFLAGJBGJD-WAYWQWQTSA-N
• XLogP: 4.65
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The IUPAC name of 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 138700422) is 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

What is the SMILES notation for 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The canonical SMILES for 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is CCN(CC)C/C=C\c1cc(F)ccc1S(=O)Nc1cc(F)c2c(c1C(=O)O)OCC1CC21.

What is the InChIKey of 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The InChIKey is NJFSPFLAGJBGJD-WAYWQWQTSA-N. The full InChI is InChI=1S/C24H26F2N2O4S/c1-3-28(4-2)9-5-6-14-10-16(25)7-8-20(14)33(31)27-19-12-18(26)21-17-11-15(17)13-32-23(21)22(19)24(29)30/h5-8,10,12,15,17,27H,3-4,9,11,13H2,1-2H3,(H,29,30)/b6-5-.

What are the key properties of 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 476.55 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfinylamino]-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 138700422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).