9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one

C18H13IN2O2S — CID 118242456

IUPAC9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one
SMILESNCc1ccc(-c2c(O)cc(I)c3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C18H13IN2O2S/c19-12-7-13(22)14(10-3-1-9(8-20)2-4-10)15-11-5-6-24-17(11)18(23)21-16(12)15/h1-7,22H,8,20H2,(H,21,23)
InChIKeyOSVOIJRAQNWIPK-UHFFFAOYSA-N
MW448.29 g/mol
LogP4.18
Rot. Bonds2

About 9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one

9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 118242456) has the molecular formula C18H13IN2O2S and a molecular weight of 448.29 g/mol. Its IUPAC name is 9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one
PubChem CID118242456
Molecular FormulaC18H13IN2O2S
Molecular Weight448.29 g/mol
Exact Mass447.97
IUPAC Name9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one
SMILESNCc1ccc(-c2c(O)cc(I)c3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C18H13IN2O2S/c19-12-7-13(22)14(10-3-1-9(8-20)2-4-10)15-11-5-6-24-17(11)18(23)21-16(12)15/h1-7,22H,8,20H2,(H,21,23)
InChIKeyOSVOIJRAQNWIPK-UHFFFAOYSA-N
XLogP4.18
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

9-[4-(aminomethyl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447606
9-[4-(2-aminopropyl)phenyl]-6-chloro-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 86689535
CID 163526212
CID 163526212
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one
CID 67448029
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67446610
9-[4-(2-aminopropan-2-yl)phenyl]-6-chloro-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 86689544
9-[4-(2-aminoethyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 67448385
9-[4-[(1R)-1-aminoethyl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 118234948
9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450966
9-[4-(2-aminoethyl)-3-fluorophenyl]-6-chloro-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67449966
9-[4-(1-aminoethyl)phenyl]-6-chloro-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 86689478
9-[4-[(1R)-1-aminoethyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 118234945

Frequently Asked Questions

What is the IUPAC name of 9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one?
The IUPAC name of 9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one (CID 118242456) is 9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one?
The canonical SMILES for 9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one is NCc1ccc(-c2c(O)cc(I)c3[nH]c(=O)c4sccc4c23)cc1.
What is the InChIKey of 9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one?
The InChIKey is OSVOIJRAQNWIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IN2O2S/c19-12-7-13(22)14(10-3-1-9(8-20)2-4-10)15-11-5-6-24-17(11)18(23)21-16(12)15/h1-7,22H,8,20H2,(H,21,23).
What are the key properties of 9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one?
9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 448.29 g/mol, XLogP of 4.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 118242456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).