cyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C13H17NOS2 — CID 90632636

IUPACcyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(C1CC1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C13H17NOS2/c15-13(10-3-4-10)14-6-5-12(17-9-7-14)11-2-1-8-16-11/h1-2,8,10,12H,3-7,9H2
InChIKeyAJJRJDKNJUQLFK-UHFFFAOYSA-N
MW267.42 g/mol
LogP3.16
Rot. Bonds2

About cyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

cyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 90632636) has the molecular formula C13H17NOS2 and a molecular weight of 267.42 g/mol. Its IUPAC name is cyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Namecyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID90632636
Molecular FormulaC13H17NOS2
Molecular Weight267.42 g/mol
Exact Mass267.08
IUPAC Namecyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(C1CC1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C13H17NOS2/c15-13(10-3-4-10)14-6-5-12(17-9-7-14)11-2-1-8-16-11/h1-2,8,10,12H,3-7,9H2
InChIKeyAJJRJDKNJUQLFK-UHFFFAOYSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of cyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 90632636) is cyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for cyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for cyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is O=C(C1CC1)N1CCSC(c2cccs2)CC1.
What is the InChIKey of cyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is AJJRJDKNJUQLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS2/c15-13(10-3-4-10)14-6-5-12(17-9-7-14)11-2-1-8-16-11/h1-2,8,10,12H,3-7,9H2.
What are the key properties of cyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
cyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 267.42 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90632636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).