(6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid

C42H34Cl4N2O12S2 — CID 159038444

About (6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid

(6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid (PubChem CID 159038444) has the molecular formula C42H34Cl4N2O12S2 and a molecular weight of 964.68 g/mol. Its IUPAC name is (6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
• PubChem CID: 159038444
• Molecular Formula: C42H34Cl4N2O12S2
• Molecular Weight: 964.68 g/mol
• Exact Mass: 962.03
• IUPAC Name: (6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
• SMILES: COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@@H](c1ccc(Cl)s1)O2.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](c1ccc(Cl)s1)O2
• InChI: InChI=1S/2C21H17Cl2NO6S/c2*1-28-5-2-6-29-17-9-16-11(7-13(17)22)14-8-15(25)12(21(26)27)10-24(14)20(30-16)18-3-4-19(23)31-18/h2*3-4,7-10,20H,2,5-6H2,1H3,(H,26,27)/t2*20-/m10/s1
• InChIKey: JVSZMVZCPBZCGL-ZCLATKBISA-N
• XLogP: 9.87
• TPSA: 173.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.68
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid?

The IUPAC name of (6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid (CID 159038444) is (6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid.

What is the SMILES notation for (6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid?

The canonical SMILES for (6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@@H](c1ccc(Cl)s1)O2.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](c1ccc(Cl)s1)O2.

What is the InChIKey of (6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid?

The InChIKey is JVSZMVZCPBZCGL-ZCLATKBISA-N. The full InChI is InChI=1S/2C21H17Cl2NO6S/c2*1-28-5-2-6-29-17-9-16-11(7-13(17)22)14-8-15(25)12(21(26)27)10-24(14)20(30-16)18-3-4-19(23)31-18/h2*3-4,7-10,20H,2,5-6H2,1H3,(H,26,27)/t2*20-/m10/s1.

What are the key properties of (6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid?

(6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid has a molecular weight of 964.68 g/mol, XLogP of 9.87, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid is sourced from PubChem (CID 159038444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).