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

C16H17NO3S2 — CID 129357160

IUPAC[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[C@@H](c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C16H17NO3S2/c18-16(14-7-4-11-21-14)17-9-8-15(22(19,20)12-10-17)13-5-2-1-3-6-13/h1-7,11,15H,8-10,12H2/t15-/m0/s1
InChIKeyMVKMIIMIYINHKD-HNNXBMFYSA-N
MW335.45 g/mol
LogP2.75
Rot. Bonds2

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

[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone (PubChem CID 129357160) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
PubChem CID129357160
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Name[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[C@@H](c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C16H17NO3S2/c18-16(14-7-4-11-21-14)17-9-8-15(22(19,20)12-10-17)13-5-2-1-3-6-13/h1-7,11,15H,8-10,12H2/t15-/m0/s1
InChIKeyMVKMIIMIYINHKD-HNNXBMFYSA-N
XLogP2.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.75
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]-thiophen-2-ylmethanone
CID 121192880
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882
(3-phenylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 2908197
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 121191780
(5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 129357238
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one
CID 121192083
(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191843
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
CID 121191873
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone
CID 121192050

Frequently Asked Questions

What is the IUPAC name of [(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone (CID 129357160) is [(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CC[C@@H](c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of [(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone?
The InChIKey is MVKMIIMIYINHKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c18-16(14-7-4-11-21-14)17-9-8-15(22(19,20)12-10-17)13-5-2-1-3-6-13/h1-7,11,15H,8-10,12H2/t15-/m0/s1.
What are the key properties of [(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone?
[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone has a molecular weight of 335.45 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 129357160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).