[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone

C17H19NO3S2 — CID 129357176

IUPAC[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CC[C@H](c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H19NO3S2/c1-13-5-2-3-6-14(13)17(19)18-9-8-16(15-7-4-11-22-15)23(20,21)12-10-18/h2-7,11,16H,8-10,12H2,1H3/t16-/m1/s1
InChIKeyNDRFJJFXOUFMMX-MRXNPFEDSA-N
MW349.48 g/mol
LogP3.06
Rot. Bonds2

About [(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone

[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone (PubChem CID 129357176) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is [(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
PubChem CID129357176
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CC[C@H](c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C17H19NO3S2/c1-13-5-2-3-6-14(13)17(19)18-9-8-16(15-7-4-11-22-15)23(20,21)12-10-18/h2-7,11,16H,8-10,12H2,1H3/t16-/m1/s1
InChIKeyNDRFJJFXOUFMMX-MRXNPFEDSA-N
XLogP3.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone with MolForge

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Related Compounds

(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone
CID 121191418
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone
CID 121191476
(2-methylphenyl)-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 71786844
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-methylphenyl)methanone
CID 121191372
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-methylphenoxy)ethanone
CID 121191434
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191419
(5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357064
methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate
CID 129356872
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone
CID 121021492
(3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191533
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-propylphenyl)methanone
CID 121191635

Frequently Asked Questions

What is the IUPAC name of [(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone?
The IUPAC name of [(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone (CID 129357176) is [(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CC[C@H](c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of [(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone?
The InChIKey is NDRFJJFXOUFMMX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-13-5-2-3-6-14(13)17(19)18-9-8-16(15-7-4-11-22-15)23(20,21)12-10-18/h2-7,11,16H,8-10,12H2,1H3/t16-/m1/s1.
What are the key properties of [(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone?
[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone has a molecular weight of 349.48 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 129357176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).