1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C23H29FN4O5S2 — CID 2970092

About 1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 2970092) has the molecular formula C23H29FN4O5S2 and a molecular weight of 524.64 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 2970092
• Molecular Formula: C23H29FN4O5S2
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.16
• IUPAC Name: 1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(CCSC)C(=O)OC)CC3)cc21
• InChI: InChI=1S/C23H29FN4O5S2/c1-4-26-13-15(21(30)31)20(29)14-11-16(24)19(12-18(14)26)27-6-8-28(9-7-27)23(34)25-17(5-10-35-3)22(32)33-2/h11-13,17H,4-10H2,1-3H3,(H,25,34)(H,30,31)
• InChIKey: KXMQSVOMWWPAPZ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 2970092) is 1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(CCSC)C(=O)OC)CC3)cc21.

What is the InChIKey of 1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is KXMQSVOMWWPAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O5S2/c1-4-26-13-15(21(30)31)20(29)14-11-16(24)19(12-18(14)26)27-6-8-28(9-7-27)23(34)25-17(5-10-35-3)22(32)33-2/h11-13,17H,4-10H2,1-3H3,(H,25,34)(H,30,31).

What are the key properties of 1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 524.64 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 2970092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).