6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide

C25H21ClN4O5S2 — CID 171611049

About 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide

6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide (PubChem CID 171611049) has the molecular formula C25H21ClN4O5S2 and a molecular weight of 557.05 g/mol. Its IUPAC name is 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide
• PubChem CID: 171611049
• Molecular Formula: C25H21ClN4O5S2
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.06
• IUPAC Name: 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide
• SMILES: Cc1cc([C@@H](C)Oc2ccc(Cl)nc2S(N)(=O)=O)c2oc(-c3ccc4nc(C)sc4n3)c(C)c(=O)c2c1
• InChI: InChI=1S/C25H21ClN4O5S2/c1-11-9-15(13(3)34-19-7-8-20(26)30-25(19)37(27,32)33)23-16(10-11)21(31)12(2)22(35-23)17-5-6-18-24(29-17)36-14(4)28-18/h5-10,13H,1-4H3,(H2,27,32,33)/t13-/m1/s1
• InChIKey: RFCJFQNSCOVZKG-CYBMUJFWSA-N
• XLogP: 5.23
• TPSA: 138.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide?

The IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide (CID 171611049) is 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide.

What is the SMILES notation for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide?

The canonical SMILES for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2S(N)(=O)=O)c2oc(-c3ccc4nc(C)sc4n3)c(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide?

The InChIKey is RFCJFQNSCOVZKG-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H21ClN4O5S2/c1-11-9-15(13(3)34-19-7-8-20(26)30-25(19)37(27,32)33)23-16(10-11)21(31)12(2)22(35-23)17-5-6-18-24(29-17)36-14(4)28-18/h5-10,13H,1-4H3,(H2,27,32,33)/t13-/m1/s1.

What are the key properties of 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide?

6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide has a molecular weight of 557.05 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[(1R)-1-[3,6-dimethyl-2-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide is sourced from PubChem (CID 171611049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).