9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one

C22H16N2O3S2 — CID 67449091

About 9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one

9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 67449091) has the molecular formula C22H16N2O3S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

• Compound Name: 9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
• PubChem CID: 67449091
• Molecular Formula: C22H16N2O3S2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.06
• IUPAC Name: 9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
• SMILES: COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(C(O)c2nccs2)cc1
• InChI: InChI=1S/C22H16N2O3S2/c1-27-16-7-6-15-18(14-8-10-28-20(14)21(26)24-15)17(16)12-2-4-13(5-3-12)19(25)22-23-9-11-29-22/h2-11,19,25H,1H3,(H,24,26)
• InChIKey: XQKCBCNBBQNINY-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 75.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?

The IUPAC name of 9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one (CID 67449091) is 9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one.

What is the SMILES notation for 9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?

The canonical SMILES for 9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one is COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(C(O)c2nccs2)cc1.

What is the InChIKey of 9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?

The InChIKey is XQKCBCNBBQNINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3S2/c1-27-16-7-6-15-18(14-8-10-28-20(14)21(26)24-15)17(16)12-2-4-13(5-3-12)19(25)22-23-9-11-29-22/h2-11,19,25H,1H3,(H,24,26).

What are the key properties of 9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?

9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 420.52 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 67449091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).