3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde

C16H11BrN2OS — CID 170977211

IUPAC3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde
SMILESO=Cc1cccc(SNc2ccc(Br)c3cccnc23)c1
InChIInChI=1S/C16H11BrN2OS/c17-14-6-7-15(16-13(14)5-2-8-18-16)19-21-12-4-1-3-11(9-12)10-20/h1-10,19H
InChIKeyKMSNSHZODJWQJA-UHFFFAOYSA-N
MW359.25 g/mol
LogP4.93
Rot. Bonds4

About 3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde

3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde (PubChem CID 170977211) has the molecular formula C16H11BrN2OS and a molecular weight of 359.25 g/mol. Its IUPAC name is 3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde.

Molecular Properties

Compound Name3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde
PubChem CID170977211
Molecular FormulaC16H11BrN2OS
Molecular Weight359.25 g/mol
Exact Mass357.98
IUPAC Name3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde
SMILESO=Cc1cccc(SNc2ccc(Br)c3cccnc23)c1
InChIInChI=1S/C16H11BrN2OS/c17-14-6-7-15(16-13(14)5-2-8-18-16)19-21-12-4-1-3-11(9-12)10-20/h1-10,19H
InChIKeyKMSNSHZODJWQJA-UHFFFAOYSA-N
XLogP4.93
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-morpholin-4-ylquinolin-8-yl)amino]sulfanylbenzaldehyde
CID 164876915
5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine
CID 145018929
2-[(5-bromoquinolin-8-yl)amino]-2-oxoacetic acid
CID 22742503
N-phenylsulfanylquinolin-8-amine
CID 123285595
N-(5-bromoquinolin-8-yl)-2,6-dichlorobenzamide
CID 35286890
1-(5-bromoquinolin-8-yl)-3-(3-fluorophenyl)urea
CID 35286932
N-(5-bromoquinolin-8-yl)butanamide
CID 35287139
N-(5-bromoquinolin-8-yl)-4-methylbenzenesulfonamide
CID 1380885
(E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 6211464
methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate
CID 112618007
5-bromoquinolin-8-ol;nickel
CID 175092761
1-(5-bromoquinolin-8-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 115959018

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde?
The IUPAC name of 3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde (CID 170977211) is 3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde.
What is the SMILES notation for 3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde?
The canonical SMILES for 3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde is O=Cc1cccc(SNc2ccc(Br)c3cccnc23)c1.
What is the InChIKey of 3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde?
The InChIKey is KMSNSHZODJWQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2OS/c17-14-6-7-15(16-13(14)5-2-8-18-16)19-21-12-4-1-3-11(9-12)10-20/h1-10,19H.
What are the key properties of 3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde?
3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde has a molecular weight of 359.25 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromoquinolin-8-yl)amino]sulfanylbenzaldehyde is sourced from PubChem (CID 170977211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).