2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone

C20H25NOS3 — CID 90632808

IUPAC2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCSC(c3cccs3)CC2)cc1
InChIInChI=1S/C20H25NOS3/c1-15(2)25-17-7-5-16(6-8-17)14-20(22)21-10-9-19(24-13-11-21)18-4-3-12-23-18/h3-8,12,15,19H,9-11,13-14H2,1-2H3
InChIKeyXIPLZSNUSPFGPO-UHFFFAOYSA-N
MW391.63 g/mol
LogP5.50
Rot. Bonds5

About 2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone

2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone (PubChem CID 90632808) has the molecular formula C20H25NOS3 and a molecular weight of 391.63 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
PubChem CID90632808
Molecular FormulaC20H25NOS3
Molecular Weight391.63 g/mol
Exact Mass391.11
IUPAC Name2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCSC(c3cccs3)CC2)cc1
InChIInChI=1S/C20H25NOS3/c1-15(2)25-17-7-5-16(6-8-17)14-20(22)21-10-9-19(24-13-11-21)18-4-3-12-23-18/h3-8,12,15,19H,9-11,13-14H2,1-2H3
InChIKeyXIPLZSNUSPFGPO-UHFFFAOYSA-N
XLogP5.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.63
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone with MolForge

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Related Compounds

1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90603324
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90585164
N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633015
N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633001
2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632904
N-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]benzamide
CID 90632575
2-(4-propan-2-ylsulfanylphenyl)-1-(4-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 91815931
1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 129373830
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121021523
2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632738
(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632750
3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one
CID 90632921

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone (CID 90632808) is 2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone is CC(C)Sc1ccc(CC(=O)N2CCSC(c3cccs3)CC2)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The InChIKey is XIPLZSNUSPFGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NOS3/c1-15(2)25-17-7-5-16(6-8-17)14-20(22)21-10-9-19(24-13-11-21)18-4-3-12-23-18/h3-8,12,15,19H,9-11,13-14H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone has a molecular weight of 391.63 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 90632808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).