5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid

C27H26N4O5S2 — CID 70978663

About 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid

5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 70978663) has the molecular formula C27H26N4O5S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
• PubChem CID: 70978663
• Molecular Formula: C27H26N4O5S2
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.13
• IUPAC Name: 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
• SMILES: CCc1ccnc(Nc2cc(S(C)(=O)=O)cc(-c3cnc(C4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1
• InChI: InChI=1S/C27H26N4O5S2/c1-3-16-8-10-28-23(11-16)31-24-14-19(38(2,35)36)13-21(30-24)22-15-29-26(37-22)27(34)9-4-5-17-12-18(25(32)33)6-7-20(17)27/h6-8,10-15,34H,3-5,9H2,1-2H3,(H,32,33)(H,28,30,31)
• InChIKey: OQSYLDAVPPXVEB-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 142.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The IUPAC name of 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 70978663) is 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

What is the SMILES notation for 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The canonical SMILES for 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid is CCc1ccnc(Nc2cc(S(C)(=O)=O)cc(-c3cnc(C4(O)CCCc5cc(C(=O)O)ccc54)s3)n2)c1.

What is the InChIKey of 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

The InChIKey is OQSYLDAVPPXVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S2/c1-3-16-8-10-28-23(11-16)31-24-14-19(38(2,35)36)13-21(30-24)22-15-29-26(37-22)27(34)9-4-5-17-12-18(25(32)33)6-7-20(17)27/h6-8,10-15,34H,3-5,9H2,1-2H3,(H,32,33)(H,28,30,31).

What are the key properties of 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?

5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 550.66 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methylsulfonyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 70978663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).