methyl 5-oxo-1,4-thiazepane-3-carboxylate

C7H11NO3S — CID 86246843

IUPACmethyl 5-oxo-1,4-thiazepane-3-carboxylate
SMILESCOC(=O)C1CSCCC(=O)N1
InChIInChI=1S/C7H11NO3S/c1-11-7(10)5-4-12-3-2-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)
InChIKeyMPGYYVKKQLBRGB-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.22
Rot. Bonds1

About methyl 5-oxo-1,4-thiazepane-3-carboxylate

methyl 5-oxo-1,4-thiazepane-3-carboxylate (PubChem CID 86246843) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is methyl 5-oxo-1,4-thiazepane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1,4-thiazepane-3-carboxylate
PubChem CID86246843
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Namemethyl 5-oxo-1,4-thiazepane-3-carboxylate
SMILESCOC(=O)C1CSCCC(=O)N1
InChIInChI=1S/C7H11NO3S/c1-11-7(10)5-4-12-3-2-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)
InChIKeyMPGYYVKKQLBRGB-UHFFFAOYSA-N
XLogP-0.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate
CID 177497009
methyl 5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylate
CID 54446812
(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
(3S)-3-(piperidine-1-carbonyl)-1,4-thiazepan-5-one
CID 95986299
ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate
CID 71798003
dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate
CID 10527750
ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 71798094
(3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 100825016
methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid
CID 157328179
methyl 1,4-dithiepane-6-carboxylate
CID 71745910
N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798034
(3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986391

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1,4-thiazepane-3-carboxylate?
The IUPAC name of methyl 5-oxo-1,4-thiazepane-3-carboxylate (CID 86246843) is methyl 5-oxo-1,4-thiazepane-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1,4-thiazepane-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1,4-thiazepane-3-carboxylate is COC(=O)C1CSCCC(=O)N1.
What is the InChIKey of methyl 5-oxo-1,4-thiazepane-3-carboxylate?
The InChIKey is MPGYYVKKQLBRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-11-7(10)5-4-12-3-2-6(9)8-5/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of methyl 5-oxo-1,4-thiazepane-3-carboxylate?
methyl 5-oxo-1,4-thiazepane-3-carboxylate has a molecular weight of 189.24 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1,4-thiazepane-3-carboxylate is sourced from PubChem (CID 86246843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).