1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid

C22H21FN2O4S — CID 46832220

About 1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 46832220) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 46832220
• Molecular Formula: C22H21FN2O4S
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.12
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid
• SMILES: CC1CSC2=C(CN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C1=O
• InChI: InChI=1S/C22H21FN2O4S/c1-11-10-30-19-4-5-24(8-14(19)20(11)26)18-7-17-13(6-16(18)23)21(27)15(22(28)29)9-25(17)12-2-3-12/h6-7,9,11-12H,2-5,8,10H2,1H3,(H,28,29)
• InChIKey: IPQZTUUOPATJGW-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid (CID 46832220) is 1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid is CC1CSC2=C(CN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C1=O.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is IPQZTUUOPATJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-11-10-30-19-4-5-24(8-14(19)20(11)26)18-7-17-13(6-16(18)23)21(27)15(22(28)29)9-25(17)12-2-3-12/h6-7,9,11-12H,2-5,8,10H2,1H3,(H,28,29).

What are the key properties of 1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46832220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).