7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one

C10H13ClN2OS — CID 84802734

IUPAC7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one
SMILESCc1sc(C2CC(=O)NCCN2)cc1Cl
InChIInChI=1S/C10H13ClN2OS/c1-6-7(11)4-9(15-6)8-5-10(14)13-3-2-12-8/h4,8,12H,2-3,5H2,1H3,(H,13,14)
InChIKeyHSGZHWASGCWYFV-UHFFFAOYSA-N
MW244.75 g/mol
LogP1.86
Rot. Bonds1

About 7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one

7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one (PubChem CID 84802734) has the molecular formula C10H13ClN2OS and a molecular weight of 244.75 g/mol. Its IUPAC name is 7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one
PubChem CID84802734
Molecular FormulaC10H13ClN2OS
Molecular Weight244.75 g/mol
Exact Mass244.04
IUPAC Name7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one
SMILESCc1sc(C2CC(=O)NCCN2)cc1Cl
InChIInChI=1S/C10H13ClN2OS/c1-6-7(11)4-9(15-6)8-5-10(14)13-3-2-12-8/h4,8,12H,2-3,5H2,1H3,(H,13,14)
InChIKeyHSGZHWASGCWYFV-UHFFFAOYSA-N
XLogP1.86
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.75
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one?
The IUPAC name of 7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one (CID 84802734) is 7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one?
The canonical SMILES for 7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one is Cc1sc(C2CC(=O)NCCN2)cc1Cl.
What is the InChIKey of 7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one?
The InChIKey is HSGZHWASGCWYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2OS/c1-6-7(11)4-9(15-6)8-5-10(14)13-3-2-12-8/h4,8,12H,2-3,5H2,1H3,(H,13,14).
What are the key properties of 7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one?
7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one has a molecular weight of 244.75 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-5-methylthiophen-2-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 84802734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).