(3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone

C13H17ClN2O2S — CID 71937447

IUPAC(3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone
SMILESCCOc1ccc(Cl)c(C(=O)N2CCCSCC2)n1
InChIInChI=1S/C13H17ClN2O2S/c1-2-18-11-5-4-10(14)12(15-11)13(17)16-6-3-8-19-9-7-16/h4-5H,2-3,6-9H2,1H3
InChIKeyTUQAZQHYWXXWBF-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.71
Rot. Bonds3

About (3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone

(3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 71937447) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is (3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone
PubChem CID71937447
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name(3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone
SMILESCCOc1ccc(Cl)c(C(=O)N2CCCSCC2)n1
InChIInChI=1S/C13H17ClN2O2S/c1-2-18-11-5-4-10(14)12(15-11)13(17)16-6-3-8-19-9-7-16/h4-5H,2-3,6-9H2,1H3
InChIKeyTUQAZQHYWXXWBF-UHFFFAOYSA-N
XLogP2.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-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-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone (CID 71937447) is (3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone is CCOc1ccc(Cl)c(C(=O)N2CCCSCC2)n1.
What is the InChIKey of (3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is TUQAZQHYWXXWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-2-18-11-5-4-10(14)12(15-11)13(17)16-6-3-8-19-9-7-16/h4-5H,2-3,6-9H2,1H3.
What are the key properties of (3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone?
(3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone has a molecular weight of 300.81 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-ethoxy-2-pyridinyl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 71937447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).