methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate

C18H19NO5S2 — CID 129356872

IUPACmethyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC[C@H](c3cccs3)S(=O)(=O)CC2)cc1
InChIInChI=1S/C18H19NO5S2/c1-24-18(21)14-6-4-13(5-7-14)17(20)19-9-8-16(15-3-2-11-25-15)26(22,23)12-10-19/h2-7,11,16H,8-10,12H2,1H3/t16-/m1/s1
InChIKeyJGRAAHOMMOSROZ-MRXNPFEDSA-N
MW393.49 g/mol
LogP2.54
Rot. Bonds3

About methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate

methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate (PubChem CID 129356872) has the molecular formula C18H19NO5S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate
PubChem CID129356872
Molecular FormulaC18H19NO5S2
Molecular Weight393.49 g/mol
Exact Mass393.07
IUPAC Namemethyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC[C@H](c3cccs3)S(=O)(=O)CC2)cc1
InChIInChI=1S/C18H19NO5S2/c1-24-18(21)14-6-4-13(5-7-14)17(20)19-9-8-16(15-3-2-11-25-15)26(22,23)12-10-19/h2-7,11,16H,8-10,12H2,1H3/t16-/m1/s1
InChIKeyJGRAAHOMMOSROZ-MRXNPFEDSA-N
XLogP2.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191385
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-propylphenyl)methanone
CID 121191635
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191419
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-methylphenyl)methanone
CID 121191372
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone
CID 119104309
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)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 121191456
[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
CID 129357176
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 121191531
1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191329
(6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191611

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate?
The IUPAC name of methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate (CID 129356872) is methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CC[C@H](c3cccs3)S(=O)(=O)CC2)cc1.
What is the InChIKey of methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate?
The InChIKey is JGRAAHOMMOSROZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19NO5S2/c1-24-18(21)14-6-4-13(5-7-14)17(20)19-9-8-16(15-3-2-11-25-15)26(22,23)12-10-19/h2-7,11,16H,8-10,12H2,1H3/t16-/m1/s1.
What are the key properties of methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate?
methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate has a molecular weight of 393.49 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate is sourced from PubChem (CID 129356872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).