10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine

C14H15NO2S — CID 175426655

IUPAC10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine
SMILESCOc1c(N)ccc2c1-c1csc(C)c1OCC2
InChIInChI=1S/C14H15NO2S/c1-8-13-10(7-18-8)12-9(5-6-17-13)3-4-11(15)14(12)16-2/h3-4,7H,5-6,15H2,1-2H3
InChIKeyINVNMASNJNPNKU-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.25
Rot. Bonds1

About 10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine

10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine (PubChem CID 175426655) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine.

Molecular Properties

Compound Name10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine
PubChem CID175426655
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine
SMILESCOc1c(N)ccc2c1-c1csc(C)c1OCC2
InChIInChI=1S/C14H15NO2S/c1-8-13-10(7-18-8)12-9(5-6-17-13)3-4-11(15)14(12)16-2/h3-4,7H,5-6,15H2,1-2H3
InChIKeyINVNMASNJNPNKU-UHFFFAOYSA-N
XLogP3.25
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine?
The IUPAC name of 10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine (CID 175426655) is 10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine.
What is the SMILES notation for 10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine?
The canonical SMILES for 10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine is COc1c(N)ccc2c1-c1csc(C)c1OCC2.
What is the InChIKey of 10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine?
The InChIKey is INVNMASNJNPNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-8-13-10(7-18-8)12-9(5-6-17-13)3-4-11(15)14(12)16-2/h3-4,7H,5-6,15H2,1-2H3.
What are the key properties of 10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine?
10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine has a molecular weight of 261.35 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-3-methyl-5,6-dihydrothieno[3,4-a][3]benzoxepin-9-amine is sourced from PubChem (CID 175426655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).