N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine

C13H19NOS — CID 102972118

IUPACN-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
SMILESCCNC1CCCSc2cc(OC)ccc21
InChIInChI=1S/C13H19NOS/c1-3-14-12-5-4-8-16-13-9-10(15-2)6-7-11(12)13/h6-7,9,12,14H,3-5,8H2,1-2H3
InChIKeyPLPXQFDUCKKUNU-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.23
Rot. Bonds3

About N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine

N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine (PubChem CID 102972118) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine.

Molecular Properties

Compound NameN-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
PubChem CID102972118
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameN-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
SMILESCCNC1CCCSc2cc(OC)ccc21
InChIInChI=1S/C13H19NOS/c1-3-14-12-5-4-8-16-13-9-10(15-2)6-7-11(12)13/h6-7,9,12,14H,3-5,8H2,1-2H3
InChIKeyPLPXQFDUCKKUNU-UHFFFAOYSA-N
XLogP3.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol
CID 99824226
N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine
CID 166234247
7-methoxy-4-methyl-3,4-dihydro-2H-thiochromene
CID 121216944
2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine
CID 82388911
N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
CID 43539246
2-amino-1-(7-methoxy-3,4-dihydro-2H-thiochromen-4-yl)ethanol
CID 83912483
N-ethyl-1-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 114797992
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 112800989
2-amino-2-(7-methoxy-3,4-dihydro-2H-thiochromen-4-yl)ethanol
CID 83912486
2-cyclohexyl-N-ethyl-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 114711017
1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62735801

Frequently Asked Questions

What is the IUPAC name of N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
The IUPAC name of N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine (CID 102972118) is N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine.
What is the SMILES notation for N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
The canonical SMILES for N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine is CCNC1CCCSc2cc(OC)ccc21.
What is the InChIKey of N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
The InChIKey is PLPXQFDUCKKUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-3-14-12-5-4-8-16-13-9-10(15-2)6-7-11(12)13/h6-7,9,12,14H,3-5,8H2,1-2H3.
What are the key properties of N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine has a molecular weight of 237.37 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine is sourced from PubChem (CID 102972118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).