CID 163526212

C22H21BN2O2S — CID 163526212

IUPAC—
SMILES[B]c1cc(O)c(-c2ccc(CCCCCN)cc2)c2c1[nH]c(=O)c1sccc12
InChIInChI=1S/C22H21BN2O2S/c23-16-12-17(26)18(14-7-5-13(6-8-14)4-2-1-3-10-24)19-15-9-11-28-21(15)22(27)25-20(16)19/h5-9,11-12,26H,1-4,10,24H2,(H,25,27)
InChIKeyHCCCOBMIBCEINR-UHFFFAOYSA-N
MW388.30 g/mol
LogP3.58
Rot. Bonds6

About CID 163526212

CID 163526212 (PubChem CID 163526212) has the molecular formula C22H21BN2O2S and a molecular weight of 388.30 g/mol.

Molecular Properties

Compound NameCID 163526212
PubChem CID163526212
Molecular FormulaC22H21BN2O2S
Molecular Weight388.30 g/mol
Exact Mass388.14
IUPAC Name—
SMILES[B]c1cc(O)c(-c2ccc(CCCCCN)cc2)c2c1[nH]c(=O)c1sccc12
InChIInChI=1S/C22H21BN2O2S/c23-16-12-17(26)18(14-7-5-13(6-8-14)4-2-1-3-10-24)19-15-9-11-28-21(15)22(27)25-20(16)19/h5-9,11-12,26H,1-4,10,24H2,(H,25,27)
InChIKeyHCCCOBMIBCEINR-UHFFFAOYSA-N
XLogP3.58
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one
CID 118242456
9-[4-(aminomethyl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447606
9-[4-(2-aminoethyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 67448385
9-[4-(2-aminopropyl)phenyl]-6-chloro-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 86689535
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]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one
CID 67448029
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-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-[(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-[(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 CID 163526212?
The IUPAC name of CID 163526212 (CID 163526212) is not available.
What is the SMILES notation for CID 163526212?
The canonical SMILES for CID 163526212 is [B]c1cc(O)c(-c2ccc(CCCCCN)cc2)c2c1[nH]c(=O)c1sccc12.
What is the InChIKey of CID 163526212?
The InChIKey is HCCCOBMIBCEINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BN2O2S/c23-16-12-17(26)18(14-7-5-13(6-8-14)4-2-1-3-10-24)19-15-9-11-28-21(15)22(27)25-20(16)19/h5-9,11-12,26H,1-4,10,24H2,(H,25,27).
What are the key properties of CID 163526212?
CID 163526212 has a molecular weight of 388.30 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163526212 is sourced from PubChem (CID 163526212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).