9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine

C14H17NOS — CID 164872453

IUPAC9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
SMILESCOc1ccc2sc3c(c2c1)CCN(C)CC3
InChIInChI=1S/C14H17NOS/c1-15-7-5-11-12-9-10(16-2)3-4-13(12)17-14(11)6-8-15/h3-4,9H,5-8H2,1-2H3
InChIKeyPHKLAWHAZKUUOX-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.94
Rot. Bonds1

About 9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine

9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine (PubChem CID 164872453) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine.

Molecular Properties

Compound Name9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
PubChem CID164872453
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
SMILESCOc1ccc2sc3c(c2c1)CCN(C)CC3
InChIInChI=1S/C14H17NOS/c1-15-7-5-11-12-9-10(16-2)3-4-13(12)17-14(11)6-8-15/h3-4,9H,5-8H2,1-2H3
InChIKeyPHKLAWHAZKUUOX-UHFFFAOYSA-N
XLogP2.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
CID 168943663
8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
CID 154694313
6,16-dimethoxy-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(14),3(8),4,6,15,17-hexaene
CID 11573806
5-methoxy-2,3-dimethyl-1-benzothiophene
CID 58777526
6-methoxy-3-(4-methylpiperazin-1-yl)thiochromen-4-one
CID 7552771
9-methoxy-1-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
CID 512550
3-bromo-2,5-dimethoxy-1-benzothiophene
CID 130866034
2-ethoxy-8-methoxydibenzothiophene
CID 172565133
7-methoxy-2,5-dimethyl-3,4-dihydro-1H-pyrimido[1,6-a]indole
CID 604586
7-fluoro-2-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
CID 164872768
8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
CID 168957075
2-methoxy-8-(trifluoromethyl)dibenzothiophene
CID 46873336

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The IUPAC name of 9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine (CID 164872453) is 9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine.
What is the SMILES notation for 9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The canonical SMILES for 9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine is COc1ccc2sc3c(c2c1)CCN(C)CC3.
What is the InChIKey of 9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The InChIKey is PHKLAWHAZKUUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-15-7-5-11-12-9-10(16-2)3-4-13(12)17-14(11)6-8-15/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine has a molecular weight of 247.36 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine is sourced from PubChem (CID 164872453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).