(2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H32N2O6S2 — CID 118584009

About (2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118584009) has the molecular formula C27H32N2O6S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118584009
• Molecular Formula: C27H32N2O6S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.17
• IUPAC Name: (2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1nc2c(s1)CN(S(C)(=O)=O)c1c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(C)cc3)c(C)c1-2
• InChI: InChI=1S/C27H32N2O6S2/c1-14-9-11-17(12-10-14)19-15(2)21-22-18(36-26(28-22)34-7)13-29(37(8,32)33)23(21)16(3)20(19)24(25(30)31)35-27(4,5)6/h9-12,24H,13H2,1-8H3,(H,30,31)/t24-/m0/s1
• InChIKey: DZYOJDUSJWQKBT-DEOSSOPVSA-N
• XLogP: 5.63
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118584009) is (2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1nc2c(s1)CN(S(C)(=O)=O)c1c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(C)cc3)c(C)c1-2.

What is the InChIKey of (2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is DZYOJDUSJWQKBT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N2O6S2/c1-14-9-11-17(12-10-14)19-15(2)21-22-18(36-26(28-22)34-7)13-29(37(8,32)33)23(21)16(3)20(19)24(25(30)31)35-27(4,5)6/h9-12,24H,13H2,1-8H3,(H,30,31)/t24-/m0/s1.

What are the key properties of (2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 544.70 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118584009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).