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

C22H24N4O4S — CID 46833977

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

6-amino-1-cyclopropyl-7-[(4E)-4-hydroxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 46833977) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-7-[(4E)-4-hydroxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-amino-1-cyclopropyl-7-[(4E)-4-hydroxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 46833977
• Molecular Formula: C22H24N4O4S
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.15
• IUPAC Name: 6-amino-1-cyclopropyl-7-[(4E)-4-hydroxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(N2CCC3=C(C2)/C(=N/O)CCS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C22H24N4O4S/c1-11-19-13(21(27)15(22(28)29)10-26(19)12-2-3-12)8-16(23)20(11)25-6-4-18-14(9-25)17(24-30)5-7-31-18/h8,10,12,30H,2-7,9,23H2,1H3,(H,28,29)/b24-17+
• InChIKey: DKYAXLCBIGJBIF-JJIBRWJFSA-N
• XLogP: 3.36
• TPSA: 121.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-amino-1-cyclopropyl-7-[(4E)-4-hydroxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 46833977) is 6-amino-1-cyclopropyl-7-[(4E)-4-hydroxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 6-amino-1-cyclopropyl-7-[(4E)-4-hydroxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(N2CCC3=C(C2)/C(=N/O)CCS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

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

The InChIKey is DKYAXLCBIGJBIF-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-11-19-13(21(27)15(22(28)29)10-26(19)12-2-3-12)8-16(23)20(11)25-6-4-18-14(9-25)17(24-30)5-7-31-18/h8,10,12,30H,2-7,9,23H2,1H3,(H,28,29)/b24-17+.

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

6-amino-1-cyclopropyl-7-[(4E)-4-hydroxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 440.53 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-cyclopropyl-7-[(4E)-4-hydroxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46833977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).