(6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H31FN8O5S2 — CID 67602213

About (6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67602213) has the molecular formula C28H31FN8O5S2 and a molecular weight of 642.74 g/mol. Its IUPAC name is (6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67602213
• Molecular Formula: C28H31FN8O5S2
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.18
• IUPAC Name: (6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NC2C(=O)N4C(C(=O)O)=C(CSc5cn[nH]n5)CS[C@@H]24)cn3CC)CC1
• InChI: InChI=1S/C28H31FN8O5S2/c1-3-34-5-7-36(8-6-34)20-10-19-16(9-18(20)29)24(38)17(12-35(19)4-2)25(39)31-22-26(40)37-23(28(41)42)15(14-44-27(22)37)13-43-21-11-30-33-32-21/h9-12,22,27H,3-8,13-14H2,1-2H3,(H,31,39)(H,41,42)(H,30,32,33)/t22?,27-/m0/s1
• InChIKey: BXBHUSFEQQJWPQ-ZUILJJEPSA-N
• XLogP: 1.57
• TPSA: 156.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67602213) is (6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NC2C(=O)N4C(C(=O)O)=C(CSc5cn[nH]n5)CS[C@@H]24)cn3CC)CC1.

What is the InChIKey of (6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BXBHUSFEQQJWPQ-ZUILJJEPSA-N. The full InChI is InChI=1S/C28H31FN8O5S2/c1-3-34-5-7-36(8-6-34)20-10-19-16(9-18(20)29)24(38)17(12-35(19)4-2)25(39)31-22-26(40)37-23(28(41)42)15(14-44-27(22)37)13-43-21-11-30-33-32-21/h9-12,22,27H,3-8,13-14H2,1-2H3,(H,31,39)(H,41,42)(H,30,32,33)/t22?,27-/m0/s1.

What are the key properties of (6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 642.74 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67602213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).