8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline

C18H13N2O4S2- — CID 118234989

IUPAC8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline
SMILESO=c1[nH]c2ccc(O)c(-c3ccc(CNS(=O)[O-])cc3)c2c2ccsc12
InChIInChI=1S/C18H14N2O4S2/c21-14-6-5-13-16(12-7-8-25-17(12)18(22)20-13)15(14)11-3-1-10(2-4-11)9-19-26(23)24/h1-8,19,21H,9H2,(H,20,22)(H,23,24)/p-1
InChIKeyIPWPFPCVRZOUNI-UHFFFAOYSA-M
MW385.45 g/mol
LogP3.00
Rot. Bonds4

About 8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline

8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline (PubChem CID 118234989) has the molecular formula C18H13N2O4S2- and a molecular weight of 385.45 g/mol. Its IUPAC name is 8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline.

Molecular Properties

Compound Name8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline
PubChem CID118234989
Molecular FormulaC18H13N2O4S2-
Molecular Weight385.45 g/mol
Exact Mass385.03
IUPAC Name8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline
SMILESO=c1[nH]c2ccc(O)c(-c3ccc(CNS(=O)[O-])cc3)c2c2ccsc12
InChIInChI=1S/C18H14N2O4S2/c21-14-6-5-13-16(12-7-8-25-17(12)18(22)20-13)15(14)11-3-1-10(2-4-11)9-19-26(23)24/h1-8,19,21H,9H2,(H,20,22)(H,23,24)/p-1
InChIKeyIPWPFPCVRZOUNI-UHFFFAOYSA-M
XLogP3.00
TPSA105.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(2-aminoethyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 67448385
8-hydroxy-9-[4-[(propan-2-ylideneamino)methyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one
CID 123968671
4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide
CID 67447501
4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzonitrile
CID 67449491
9-[4-[2-(diethylamino)propyl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67449420
8-hydroxy-9-[4-(3-piperidin-1-ylpropyl)phenyl]-5H-thieno[2,3-c]quinolin-4-one
CID 158236634
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447133
9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67448290
9-[4-[(2S)-1-(dimethylamino)propan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450831
9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 67450109
9-[4-(ethylaminomethyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450179
N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide
CID 67450781

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline?
The IUPAC name of 8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline (CID 118234989) is 8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline.
What is the SMILES notation for 8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline?
The canonical SMILES for 8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline is O=c1[nH]c2ccc(O)c(-c3ccc(CNS(=O)[O-])cc3)c2c2ccsc12.
What is the InChIKey of 8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline?
The InChIKey is IPWPFPCVRZOUNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14N2O4S2/c21-14-6-5-13-16(12-7-8-25-17(12)18(22)20-13)15(14)11-3-1-10(2-4-11)9-19-26(23)24/h1-8,19,21H,9H2,(H,20,22)(H,23,24)/p-1.
What are the key properties of 8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline?
8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline has a molecular weight of 385.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline is sourced from PubChem (CID 118234989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).