methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate

C7H10N2O3S — CID 130019818

IUPACmethyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate
SMILESCOC(=O)C1=CSCC(N)C(=O)N1
InChIInChI=1S/C7H10N2O3S/c1-12-7(11)5-3-13-2-4(8)6(10)9-5/h3-4H,2,8H2,1H3,(H,9,10)
InChIKeyURXFZROIQJOVOQ-UHFFFAOYSA-N
MW202.23 g/mol
LogP-0.81
Rot. Bonds1

About methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate

methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate (PubChem CID 130019818) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate
PubChem CID130019818
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Namemethyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate
SMILESCOC(=O)C1=CSCC(N)C(=O)N1
InChIInChI=1S/C7H10N2O3S/c1-12-7(11)5-3-13-2-4(8)6(10)9-5/h3-4H,2,8H2,1H3,(H,9,10)
InChIKeyURXFZROIQJOVOQ-UHFFFAOYSA-N
XLogP-0.81
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate (CID 130019818) is methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate is COC(=O)C1=CSCC(N)C(=O)N1.
What is the InChIKey of methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate?
The InChIKey is URXFZROIQJOVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-12-7(11)5-3-13-2-4(8)6(10)9-5/h3-4H,2,8H2,1H3,(H,9,10).
What are the key properties of methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate?
methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate has a molecular weight of 202.23 g/mol, XLogP of -0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate is sourced from PubChem (CID 130019818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).