3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane

C14H17NOS — CID 66232168

IUPAC3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane
SMILESCC1CCSCC(c2cc3ccccc3o2)N1
InChIInChI=1S/C14H17NOS/c1-10-6-7-17-9-12(15-10)14-8-11-4-2-3-5-13(11)16-14/h2-5,8,10,12,15H,6-7,9H2,1H3
InChIKeyIGUJDZDJJIPBAH-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.59
Rot. Bonds1

About 3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane

3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane (PubChem CID 66232168) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane
PubChem CID66232168
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane
SMILESCC1CCSCC(c2cc3ccccc3o2)N1
InChIInChI=1S/C14H17NOS/c1-10-6-7-17-9-12(15-10)14-8-11-4-2-3-5-13(11)16-14/h2-5,8,10,12,15H,6-7,9H2,1H3
InChIKeyIGUJDZDJJIPBAH-UHFFFAOYSA-N
XLogP3.59
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane with MolForge

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

Launch Full Analysis

Related Compounds

3-(1-benzofuran-2-yl)-1,4-thiazepane
CID 66216793
(2S,4R)-4-(1-benzofuran-2-yl)-2-methylpiperidine
CID 70240753
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazepane
CID 66233978
2-cyclopropyl-1-benzofuran
CID 12528043
5-(1-benzofuran-2-yl)pyrrolidine-2-carboxylic acid
CID 112693433
3-(1-benzofuran-2-yl)-2-methylpyrrolidine
CID 63897339
(4S)-4-(1-benzofuran-2-yl)oxathiazolidine 2,2-dioxide
CID 142711103
2-(1-benzofuran-2-yl)-1,3-thiazolidine
CID 63898466
5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane
CID 66231945
(4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one
CID 15053872
3-(1-benzofuran-2-yl)-2-methylcyclopentan-1-amine
CID 114733615
2-(3,4-dimethyloxolan-2-yl)-1-benzofuran
CID 118967498

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane?
The IUPAC name of 3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane (CID 66232168) is 3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane?
The canonical SMILES for 3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane is CC1CCSCC(c2cc3ccccc3o2)N1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane?
The InChIKey is IGUJDZDJJIPBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-10-6-7-17-9-12(15-10)14-8-11-4-2-3-5-13(11)16-14/h2-5,8,10,12,15H,6-7,9H2,1H3.
What are the key properties of 3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane?
3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane has a molecular weight of 247.36 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane is sourced from PubChem (CID 66232168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).