5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile

C12H16N2O2S2 — CID 119049388

IUPAC5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile
SMILESCC1CCN(Cc2ccc(C#N)s2)CCS1(=O)=O
InChIInChI=1S/C12H16N2O2S2/c1-10-4-5-14(6-7-18(10,15)16)9-12-3-2-11(8-13)17-12/h2-3,10H,4-7,9H2,1H3
InChIKeyRHKPRRSHSJUGLV-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.63
Rot. Bonds2

About 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile

5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile (PubChem CID 119049388) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile
PubChem CID119049388
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile
SMILESCC1CCN(Cc2ccc(C#N)s2)CCS1(=O)=O
InChIInChI=1S/C12H16N2O2S2/c1-10-4-5-14(6-7-18(10,15)16)9-12-3-2-11(8-13)17-12/h2-3,10H,4-7,9H2,1H3
InChIKeyRHKPRRSHSJUGLV-UHFFFAOYSA-N
XLogP1.63
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile 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 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile (CID 119049388) is 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile is CC1CCN(Cc2ccc(C#N)s2)CCS1(=O)=O.
What is the InChIKey of 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile?
The InChIKey is RHKPRRSHSJUGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-10-4-5-14(6-7-18(10,15)16)9-12-3-2-11(8-13)17-12/h2-3,10H,4-7,9H2,1H3.
What are the key properties of 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile?
5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile has a molecular weight of 284.41 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 119049388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).