7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one

C13H13NO2S — CID 45271879

IUPAC7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one
SMILESCOc1ccc2sc3c(c2c1)CCCNC3=O
InChIInChI=1S/C13H13NO2S/c1-16-8-4-5-11-10(7-8)9-3-2-6-14-13(15)12(9)17-11/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyBZQVWTDKMSTNBU-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.59
Rot. Bonds1

About 7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one

7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one (PubChem CID 45271879) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one.

Molecular Properties

Compound Name7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one
PubChem CID45271879
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one
SMILESCOc1ccc2sc3c(c2c1)CCCNC3=O
InChIInChI=1S/C13H13NO2S/c1-16-8-4-5-11-10(7-8)9-3-2-6-14-13(15)12(9)17-11/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyBZQVWTDKMSTNBU-UHFFFAOYSA-N
XLogP2.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one?
The IUPAC name of 7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one (CID 45271879) is 7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one.
What is the SMILES notation for 7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one?
The canonical SMILES for 7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one is COc1ccc2sc3c(c2c1)CCCNC3=O.
What is the InChIKey of 7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one?
The InChIKey is BZQVWTDKMSTNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-16-8-4-5-11-10(7-8)9-3-2-6-14-13(15)12(9)17-11/h4-5,7H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one?
7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one has a molecular weight of 247.32 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepin-1-one is sourced from PubChem (CID 45271879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).