7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

C12H17NO3S — CID 43539367

IUPAC7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESCNC1CCCS(=O)(=O)c2ccc(OC)cc21
InChIInChI=1S/C12H17NO3S/c1-13-11-4-3-7-17(14,15)12-6-5-9(16-2)8-10(11)12/h5-6,8,11,13H,3-4,7H2,1-2H3
InChIKeyOFCIIYGJTNXFDS-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.52
Rot. Bonds2

About 7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (PubChem CID 43539367) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.

Molecular Properties

Compound Name7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
PubChem CID43539367
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESCNC1CCCS(=O)(=O)c2ccc(OC)cc21
InChIInChI=1S/C12H17NO3S/c1-13-11-4-3-7-17(14,15)12-6-5-9(16-2)8-10(11)12/h5-6,8,11,13H,3-4,7H2,1-2H3
InChIKeyOFCIIYGJTNXFDS-UHFFFAOYSA-N
XLogP1.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

6-methoxy-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539369
N,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43539225
N-cyclopropyl-6-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43539375
2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117202370
9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43539606
2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 64661442
4-(4-methoxyphenyl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 177472438
N-cyclopropyl-6-methoxy-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 79413855
(3R)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102581
(3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102736
1-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol
CID 117202372
1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43538900

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The IUPAC name of 7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (CID 43539367) is 7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.
What is the SMILES notation for 7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The canonical SMILES for 7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is CNC1CCCS(=O)(=O)c2ccc(OC)cc21.
What is the InChIKey of 7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The InChIKey is OFCIIYGJTNXFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-13-11-4-3-7-17(14,15)12-6-5-9(16-2)8-10(11)12/h5-6,8,11,13H,3-4,7H2,1-2H3.
What are the key properties of 7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine has a molecular weight of 255.34 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is sourced from PubChem (CID 43539367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).