(2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one

C11H16N2OS — CID 144684562

IUPAC(2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one
SMILESC=C/C=C1/NC(=O)[C@@H](N)CS/C1=C/CC
InChIInChI=1S/C11H16N2OS/c1-3-5-9-10(6-4-2)15-7-8(12)11(14)13-9/h3,5-6,8H,1,4,7,12H2,2H3,(H,13,14)/b9-5+,10-6+/t8-/m0/s1
InChIKeyXAWCMLJVWIXQKU-QKFWFDHSSA-N
MW224.33 g/mol
LogP1.54
Rot. Bonds2

About (2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one

(2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one (PubChem CID 144684562) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is (2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one.

Molecular Properties

Compound Name(2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one
PubChem CID144684562
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name(2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one
SMILESC=C/C=C1/NC(=O)[C@@H](N)CS/C1=C/CC
InChIInChI=1S/C11H16N2OS/c1-3-5-9-10(6-4-2)15-7-8(12)11(14)13-9/h3,5-6,8H,1,4,7,12H2,2H3,(H,13,14)/b9-5+,10-6+/t8-/m0/s1
InChIKeyXAWCMLJVWIXQKU-QKFWFDHSSA-N
XLogP1.54
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-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 (2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one?
The IUPAC name of (2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one (CID 144684562) is (2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one.
What is the SMILES notation for (2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one?
The canonical SMILES for (2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one is C=C/C=C1/NC(=O)[C@@H](N)CS/C1=C/CC.
What is the InChIKey of (2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one?
The InChIKey is XAWCMLJVWIXQKU-QKFWFDHSSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-3-5-9-10(6-4-2)15-7-8(12)11(14)13-9/h3,5-6,8H,1,4,7,12H2,2H3,(H,13,14)/b9-5+,10-6+/t8-/m0/s1.
What are the key properties of (2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one?
(2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one has a molecular weight of 224.33 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E,6R)-6-amino-3-prop-2-enylidene-2-propylidene-1,4-thiazepan-5-one is sourced from PubChem (CID 144684562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).