N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C14H21NO2S — CID 82886017

IUPACN-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1CCSCc2c(OC)ccc(OC)c21
InChIInChI=1S/C14H21NO2S/c1-4-15-11-7-8-18-9-10-12(16-2)5-6-13(17-3)14(10)11/h5-6,11,15H,4,7-9H2,1-3H3
InChIKeyCYGXKUVMUDYNAY-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.99
Rot. Bonds4

About N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82886017) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound NameN-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82886017
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1CCSCc2c(OC)ccc(OC)c21
InChIInChI=1S/C14H21NO2S/c1-4-15-11-7-8-18-9-10-12(16-2)5-6-13(17-3)14(10)11/h5-6,11,15H,4,7-9H2,1-3H3
InChIKeyCYGXKUVMUDYNAY-UHFFFAOYSA-N
XLogP2.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-9-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82887565
N-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82886475
9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888183
N-ethyl-4-methoxy-2,3-dihydro-1H-inden-1-amine
CID 61383418
9-fluoro-8-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 104795831
(5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889988
N-ethyl-5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
CID 82886185
N-ethyl-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 12924823
N-ethyl-9-fluoro-8-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 113453993
N-ethyl-5-methoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63822452
8-bromo-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62737652
6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889660

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82886017) is N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CCNC1CCSCc2c(OC)ccc(OC)c21.
What is the InChIKey of N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is CYGXKUVMUDYNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-15-11-7-8-18-9-10-12(16-2)5-6-13(17-3)14(10)11/h5-6,11,15H,4,7-9H2,1-3H3.
What are the key properties of N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 267.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82886017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).