6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine

C14H20BrNO2S — CID 105356652

IUPAC6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC1SCc2c(OC)cc(Br)c(OC)c2C1NC
InChIInChI=1S/C14H20BrNO2S/c1-5-11-13(16-2)12-8(7-19-11)10(17-3)6-9(15)14(12)18-4/h6,11,13,16H,5,7H2,1-4H3
InChIKeyWGHDHQYFCUXZMK-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.75
Rot. Bonds4

About 6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine

6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356652) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356652
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC1SCc2c(OC)cc(Br)c(OC)c2C1NC
InChIInChI=1S/C14H20BrNO2S/c1-5-11-13(16-2)12-8(7-19-11)10(17-3)6-9(15)14(12)18-4/h6,11,13,16H,5,7H2,1-4H3
InChIKeyWGHDHQYFCUXZMK-UHFFFAOYSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356694
6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356733
6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356817
6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one
CID 105356380
8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356740
3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 105057499
3-ethyl-8-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356722
5-chloro-3-ethyl-8-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 103052110
(1S)-7-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 105057504
6-bromo-N-ethyl-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroinden-1-amine
CID 105057489
6-bromo-5,8-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 18976424
8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356700

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356652) is 6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine is CCC1SCc2c(OC)cc(Br)c(OC)c2C1NC.
What is the InChIKey of 6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is WGHDHQYFCUXZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-5-11-13(16-2)12-8(7-19-11)10(17-3)6-9(15)14(12)18-4/h6,11,13,16H,5,7H2,1-4H3.
What are the key properties of 6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 346.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).