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

C22H16N2O3S2 — CID 67449091

IUPAC9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
SMILESCOc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(C(O)c2nccs2)cc1
InChIInChI=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)
InChIKeyXQKCBCNBBQNINY-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.96
Rot. Bonds4

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 Name9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
PubChem CID67449091
Molecular FormulaC22H16N2O3S2
Molecular Weight420.52 g/mol
Exact Mass420.06
IUPAC Name9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
SMILESCOc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(C(O)c2nccs2)cc1
InChIInChI=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)
InChIKeyXQKCBCNBBQNINY-UHFFFAOYSA-N
XLogP4.96
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).