N-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C15H23NO2S — CID 82888975

IUPACN-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1c2cc(OC)c(OC)cc2CSCC1C
InChIInChI=1S/C15H23NO2S/c1-5-16-15-10(2)8-19-9-11-6-13(17-3)14(18-4)7-12(11)15/h6-7,10,15-16H,5,8-9H2,1-4H3
InChIKeyGYMWBVVUUVQLEE-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.24
Rot. Bonds4

About N-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

N-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82888975) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound NameN-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82888975
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1c2cc(OC)c(OC)cc2CSCC1C
InChIInChI=1S/C15H23NO2S/c1-5-16-15-10(2)8-19-9-11-6-13(17-3)14(18-4)7-12(11)15/h6-7,10,15-16H,5,8-9H2,1-4H3
InChIKeyGYMWBVVUUVQLEE-UHFFFAOYSA-N
XLogP3.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 114863043
8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 107311219
N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine
CID 82890007
6,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889837
5,6-dimethoxy-1,3-dihydro-2-benzothiophene
CID 14985069
7-ethoxy-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889404
(5R)-7,8-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82885586
N-ethyl-8-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 61289800
6-bromo-N-ethyl-10-methyl-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
CID 82888976
6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889922
3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene;N-methylethanamine
CID 143683938
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of N-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82888975) is N-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for N-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for N-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CCNC1c2cc(OC)c(OC)cc2CSCC1C.
What is the InChIKey of N-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is GYMWBVVUUVQLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-5-16-15-10(2)8-19-9-11-6-13(17-3)14(18-4)7-12(11)15/h6-7,10,15-16H,5,8-9H2,1-4H3.
What are the key properties of N-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
N-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 281.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7,8-dimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82888975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).