ethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate

C14H19NO4S — CID 121021516

IUPACethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C14H19NO4S/c1-2-19-14(16)15-9-8-13(20(17,18)11-10-15)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyHGINKPMJUDGYLW-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.00
Rot. Bonds2

About ethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate

ethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate (PubChem CID 121021516) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate
PubChem CID121021516
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Nameethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C14H19NO4S/c1-2-19-14(16)15-9-8-13(20(17,18)11-10-15)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyHGINKPMJUDGYLW-UHFFFAOYSA-N
XLogP2.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate?
The IUPAC name of ethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate (CID 121021516) is ethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for ethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate?
The canonical SMILES for ethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate is CCOC(=O)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of ethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate?
The InChIKey is HGINKPMJUDGYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-19-14(16)15-9-8-13(20(17,18)11-10-15)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3.
What are the key properties of ethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate?
ethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1-dioxo-7-phenyl-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 121021516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).