[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone

C16H16ClNO3S2 — CID 121192880

IUPAC[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C16H16ClNO3S2/c17-13-5-2-1-4-12(13)15-7-8-18(9-11-23(15,20)21)16(19)14-6-3-10-22-14/h1-6,10,15H,7-9,11H2
InChIKeyZNXYRGUAPCFTMS-UHFFFAOYSA-N
MW369.90 g/mol
LogP3.40
Rot. Bonds2

About [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone

[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone (PubChem CID 121192880) has the molecular formula C16H16ClNO3S2 and a molecular weight of 369.90 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
PubChem CID121192880
Molecular FormulaC16H16ClNO3S2
Molecular Weight369.90 g/mol
Exact Mass369.03
IUPAC Name[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C16H16ClNO3S2/c17-13-5-2-1-4-12(13)15-7-8-18(9-11-23(15,20)21)16(19)14-6-3-10-22-14/h1-6,10,15H,7-9,11H2
InChIKeyZNXYRGUAPCFTMS-UHFFFAOYSA-N
XLogP3.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methylthiophen-2-yl)methanone
CID 119104448
[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 129357160
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-thiophen-2-ylphenyl)methanone
CID 119104459
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2-methoxyphenyl)methanone
CID 121192796
1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 119104458
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylphenyl)methanone
CID 121192791
[4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 121192958
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 119104461
1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone
CID 121192970
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 121021611

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone (CID 121192880) is [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1.
What is the InChIKey of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone?
The InChIKey is ZNXYRGUAPCFTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S2/c17-13-5-2-1-4-12(13)15-7-8-18(9-11-23(15,20)21)16(19)14-6-3-10-22-14/h1-6,10,15H,7-9,11H2.
What are the key properties of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone?
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone has a molecular weight of 369.90 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 121192880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).