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

C16H24BrNO2S — CID 105356733

IUPAC6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1c2c(c(OC)cc(Br)c2OC)CSC1CC
InChIInChI=1S/C16H24BrNO2S/c1-5-7-18-15-13(6-2)21-9-10-12(19-3)8-11(17)16(20-4)14(10)15/h8,13,15,18H,5-7,9H2,1-4H3
InChIKeyUXQIHXJMICYPBU-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.53
Rot. Bonds6

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

6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356733) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is 6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356733
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC Name6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1c2c(c(OC)cc(Br)c2OC)CSC1CC
InChIInChI=1S/C16H24BrNO2S/c1-5-7-18-15-13(6-2)21-9-10-12(19-3)8-11(17)16(20-4)14(10)15/h8,13,15,18H,5-7,9H2,1-4H3
InChIKeyUXQIHXJMICYPBU-UHFFFAOYSA-N
XLogP4.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.53
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-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356652
8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356740
3-ethyl-8-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356722
6-bromo-5,8-dimethoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356817
3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356732
6-bromo-3-ethyl-5,8-dimethoxy-1H-isothiochromen-4-one
CID 105356380
6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889660
3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 105057499
1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62736545
8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356884
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-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356733) is 6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is CCCNC1c2c(c(OC)cc(Br)c2OC)CSC1CC.
What is the InChIKey of 6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is UXQIHXJMICYPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-5-7-18-15-13(6-2)21-9-10-12(19-3)8-11(17)16(20-4)14(10)15/h8,13,15,18H,5-7,9H2,1-4H3.
What are the key properties of 6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 374.34 g/mol, XLogP of 4.53, 6 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-propyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).