ethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate

C12H17NO4S2 — CID 121191464

IUPACethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C12H17NO4S2/c1-2-17-12(14)13-6-5-11(10-4-3-8-18-10)19(15,16)9-7-13/h3-4,8,11H,2,5-7,9H2,1H3
InChIKeyAFTWYBVMQWKOSV-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.07
Rot. Bonds2

About ethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate

ethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (PubChem CID 121191464) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is ethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
PubChem CID121191464
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Nameethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C12H17NO4S2/c1-2-17-12(14)13-6-5-11(10-4-3-8-18-10)19(15,16)9-7-13/h3-4,8,11H,2,5-7,9H2,1H3
InChIKeyAFTWYBVMQWKOSV-UHFFFAOYSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The IUPAC name of ethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (CID 121191464) is ethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for ethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The canonical SMILES for ethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is CCOC(=O)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of ethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The InChIKey is AFTWYBVMQWKOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-2-17-12(14)13-6-5-11(10-4-3-8-18-10)19(15,16)9-7-13/h3-4,8,11H,2,5-7,9H2,1H3.
What are the key properties of ethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
ethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 121191464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).