7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C31H29ClFN7O6S — CID 165368151

About 7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 165368151) has the molecular formula C31H29ClFN7O6S and a molecular weight of 682.13 g/mol. Its IUPAC name is 7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 165368151
• Molecular Formula: C31H29ClFN7O6S
• Molecular Weight: 682.13 g/mol
• Exact Mass: 681.16
• IUPAC Name: 7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(CSc1nc(NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc(=O)[nH]1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C31H29ClFN7O6S/c32-17-1-3-18(4-2-17)34-28(43)16-47-31-36-25(13-26(41)37-31)35-27(42)15-38-7-9-39(10-8-38)24-12-23-20(11-22(24)33)29(44)21(30(45)46)14-40(23)19-5-6-19/h1-4,11-14,19H,5-10,15-16H2,(H,34,43)(H,45,46)(H2,35,36,37,41,42)
• InChIKey: AEANWOVDIMFNMY-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 169.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.13
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 165368151) is 7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(CSc1nc(NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc(=O)[nH]1)Nc1ccc(Cl)cc1.

What is the InChIKey of 7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is AEANWOVDIMFNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN7O6S/c32-17-1-3-18(4-2-17)34-28(43)16-47-31-36-25(13-26(41)37-31)35-27(42)15-38-7-9-39(10-8-38)24-12-23-20(11-22(24)33)29(44)21(30(45)46)14-40(23)19-5-6-19/h1-4,11-14,19H,5-10,15-16H2,(H,34,43)(H,45,46)(H2,35,36,37,41,42).

What are the key properties of 7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 682.13 g/mol, XLogP of 3.40, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]amino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 165368151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).