1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone

C21H21NO4S2 — CID 121191429

IUPAC1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone
SMILESO=C(COc1ccc2ccccc2c1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C21H21NO4S2/c23-21(15-26-18-8-7-16-4-1-2-5-17(16)14-18)22-10-9-20(19-6-3-12-27-19)28(24,25)13-11-22/h1-8,12,14,20H,9-11,13,15H2
InChIKeyXNVSVNOERJGGRQ-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.67
Rot. Bonds4

About 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone

1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone (PubChem CID 121191429) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone
PubChem CID121191429
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Name1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone
SMILESO=C(COc1ccc2ccccc2c1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C21H21NO4S2/c23-21(15-26-18-8-7-16-4-1-2-5-17(16)14-18)22-10-9-20(19-6-3-12-27-19)28(24,25)13-11-22/h1-8,12,14,20H,9-11,13,15H2
InChIKeyXNVSVNOERJGGRQ-UHFFFAOYSA-N
XLogP3.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone with MolForge

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Related Compounds

1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-methylphenoxy)ethanone
CID 121191434
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191419
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 121191363
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 129356596
3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 121191360
tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 121191531
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-thiophen-3-ylethanone
CID 121191578
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone
CID 121192005
[(1S)-cyclohex-3-en-1-yl]-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357536
2-[1-(2-naphthalen-2-yloxyacetyl)piperidin-4-yl]acetic acid
CID 119178087
(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191385
1-[2-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-oxoethyl]-3-phenylimidazolidin-2-one
CID 121191645

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone?
The IUPAC name of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone (CID 121191429) is 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone.
What is the SMILES notation for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone?
The canonical SMILES for 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone is O=C(COc1ccc2ccccc2c1)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-naphthalen-2-yloxyethanone?
The InChIKey is XNVSVNOERJGGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c23-21(15-26-18-8-7-16-4-1-2-5-17(16)14-18)22-10-9-20(19-6-3-12-27-19)28(24,25)13-11-22/h1-8,12,14,20H,9-11,13,15H2.
What are the key properties of 1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone?
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone has a molecular weight of 415.54 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-naphthalen-2-yloxyethanone is sourced from PubChem (CID 121191429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).