1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one

C13H19NO3S2 — CID 121191350

IUPAC1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C13H19NO3S2/c1-10(2)13(15)14-6-5-12(11-4-3-8-18-11)19(16,17)9-7-14/h3-4,8,10,12H,5-7,9H2,1-2H3
InChIKeyIBBGPXWGMJWBDO-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.09
Rot. Bonds2

About 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one

1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one (PubChem CID 121191350) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
PubChem CID121191350
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C13H19NO3S2/c1-10(2)13(15)14-6-5-12(11-4-3-8-18-11)19(16,17)9-7-14/h3-4,8,10,12H,5-7,9H2,1-2H3
InChIKeyIBBGPXWGMJWBDO-UHFFFAOYSA-N
XLogP2.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-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 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one (CID 121191350) is 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one is CC(C)C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one?
The InChIKey is IBBGPXWGMJWBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-10(2)13(15)14-6-5-12(11-4-3-8-18-11)19(16,17)9-7-14/h3-4,8,10,12H,5-7,9H2,1-2H3.
What are the key properties of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one?
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one has a molecular weight of 301.43 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one is sourced from PubChem (CID 121191350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).