2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline

C14H14BrNOS — CID 86730711

IUPAC2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline
SMILESCOc1ccc2ncc3c(c2c1)CC(CBr)CS3
InChIInChI=1S/C14H14BrNOS/c1-17-10-2-3-13-11(5-10)12-4-9(6-15)8-18-14(12)7-16-13/h2-3,5,7,9H,4,6,8H2,1H3
InChIKeyJPDALWCNEFXJLV-UHFFFAOYSA-N
MW324.24 g/mol
LogP3.90
Rot. Bonds2

About 2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline

2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline (PubChem CID 86730711) has the molecular formula C14H14BrNOS and a molecular weight of 324.24 g/mol. Its IUPAC name is 2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline.

Molecular Properties

Compound Name2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline
PubChem CID86730711
Molecular FormulaC14H14BrNOS
Molecular Weight324.24 g/mol
Exact Mass323.00
IUPAC Name2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline
SMILESCOc1ccc2ncc3c(c2c1)CC(CBr)CS3
InChIInChI=1S/C14H14BrNOS/c1-17-10-2-3-13-11(5-10)12-4-9(6-15)8-18-14(12)7-16-13/h2-3,5,7,9H,4,6,8H2,1H3
InChIKeyJPDALWCNEFXJLV-UHFFFAOYSA-N
XLogP3.90
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxy-7,8,9,10-tetrahydrophenanthridin-9-yl)propan-1-amine
CID 90348343
8-methoxy-2-methylthieno[2,3-c]quinoline
CID 141424177
3-bromo-6-methoxy-4-piperazin-1-ylquinoline
CID 121236333
4-chloro-6-methoxyquinoline-3-carbonitrile
CID 87839135
4-(hydroxymethyl)-6-methoxyquinolin-3-ol
CID 67246471
(4-aminocyclohexyl)-(8-methoxy-1,2-dihydrofuro[2,3-c]quinolin-2-yl)methanol
CID 90343289
1-(6-methoxy-3,4-dihydro-2H-thiochromen-3-yl)-N,N-dimethylmethanamine;hydrochloride
CID 19982151
tert-butyl N-[4-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]cyclohexyl]carbamate
CID 86730705
4-amino-6-methoxyquinolin-3-ol
CID 84662489
9-methoxy-N-piperidin-4-yl-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-amine
CID 67248305
8-methoxy-3H-pyrazolo[3,4-c]quinoline
CID 141354745
6-[[[1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 86730703

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline?
The IUPAC name of 2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline (CID 86730711) is 2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline.
What is the SMILES notation for 2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline?
The canonical SMILES for 2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline is COc1ccc2ncc3c(c2c1)CC(CBr)CS3.
What is the InChIKey of 2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline?
The InChIKey is JPDALWCNEFXJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS/c1-17-10-2-3-13-11(5-10)12-4-9(6-15)8-18-14(12)7-16-13/h2-3,5,7,9H,4,6,8H2,1H3.
What are the key properties of 2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline?
2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline has a molecular weight of 324.24 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-9-methoxy-2,3-dihydro-1H-thiopyrano[2,3-c]quinoline is sourced from PubChem (CID 86730711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).