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

C18H21NO3S3 — CID 121191476

IUPAC(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone
SMILESCCSc1ccccc1C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C18H21NO3S3/c1-2-23-15-7-4-3-6-14(15)18(20)19-10-9-17(16-8-5-12-24-16)25(21,22)13-11-19/h3-8,12,17H,2,9-11,13H2,1H3
InChIKeyGWHVKNUCPUWMJG-UHFFFAOYSA-N
MW395.57 g/mol
LogP3.86
Rot. Bonds4

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

(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone (PubChem CID 121191476) has the molecular formula C18H21NO3S3 and a molecular weight of 395.57 g/mol. Its IUPAC name is (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone
PubChem CID121191476
Molecular FormulaC18H21NO3S3
Molecular Weight395.57 g/mol
Exact Mass395.07
IUPAC Name(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone
SMILESCCSc1ccccc1C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C18H21NO3S3/c1-2-23-15-7-4-3-6-14(15)18(20)19-10-9-17(16-8-5-12-24-16)25(21,22)13-11-19/h3-8,12,17H,2,9-11,13H2,1H3
InChIKeyGWHVKNUCPUWMJG-UHFFFAOYSA-N
XLogP3.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone with MolForge

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Related Compounds

[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
CID 129357176
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone
CID 121191418
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-phenylbutan-1-one
CID 121191448
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-propylphenyl)methanone
CID 121191635
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one
CID 121191356
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191419
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 129356596
(5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357064
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 121191363
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-methylphenyl)methanone
CID 121191372
methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate
CID 129356872

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone?
The IUPAC name of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone (CID 121191476) is (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone.
What is the SMILES notation for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone?
The canonical SMILES for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone is CCSc1ccccc1C(=O)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone?
The InChIKey is GWHVKNUCPUWMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S3/c1-2-23-15-7-4-3-6-14(15)18(20)19-10-9-17(16-8-5-12-24-16)25(21,22)13-11-19/h3-8,12,17H,2,9-11,13H2,1H3.
What are the key properties of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone?
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone has a molecular weight of 395.57 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone is sourced from PubChem (CID 121191476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).