(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone

C15H15ClFNO3S — CID 70756385

IUPAC(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1sc2cccc(F)c2c1Cl)N1CCOCC(CO)C1
InChIInChI=1S/C15H15ClFNO3S/c16-13-12-10(17)2-1-3-11(12)22-14(13)15(20)18-4-5-21-8-9(6-18)7-19/h1-3,9,19H,4-8H2
InChIKeyJSYIXMHVTVYGRB-UHFFFAOYSA-N
MW343.81 g/mol
LogP2.77
Rot. Bonds2

About (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone

(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 70756385) has the molecular formula C15H15ClFNO3S and a molecular weight of 343.81 g/mol. Its IUPAC name is (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID70756385
Molecular FormulaC15H15ClFNO3S
Molecular Weight343.81 g/mol
Exact Mass343.04
IUPAC Name(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1sc2cccc(F)c2c1Cl)N1CCOCC(CO)C1
InChIInChI=1S/C15H15ClFNO3S/c16-13-12-10(17)2-1-3-11(12)22-14(13)15(20)18-4-5-21-8-9(6-18)7-19/h1-3,9,19H,4-8H2
InChIKeyJSYIXMHVTVYGRB-UHFFFAOYSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone 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 (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone (CID 70756385) is (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1sc2cccc(F)c2c1Cl)N1CCOCC(CO)C1.
What is the InChIKey of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is JSYIXMHVTVYGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO3S/c16-13-12-10(17)2-1-3-11(12)22-14(13)15(20)18-4-5-21-8-9(6-18)7-19/h1-3,9,19H,4-8H2.
What are the key properties of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 343.81 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 70756385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).