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

C12H17NO2S2 — CID 90632758

IUPACethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C12H17NO2S2/c1-2-15-12(14)13-6-5-11(17-9-7-13)10-4-3-8-16-10/h3-4,8,11H,2,5-7,9H2,1H3
InChIKeyNSCONUJRWPNDSH-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.38
Rot. Bonds2

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

ethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (PubChem CID 90632758) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is ethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
PubChem CID90632758
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Nameethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C12H17NO2S2/c1-2-15-12(14)13-6-5-11(17-9-7-13)10-4-3-8-16-10/h3-4,8,11H,2,5-7,9H2,1H3
InChIKeyNSCONUJRWPNDSH-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The IUPAC name of ethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (CID 90632758) is ethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for ethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The canonical SMILES for ethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is CCOC(=O)N1CCSC(c2cccs2)CC1.
What is the InChIKey of ethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The InChIKey is NSCONUJRWPNDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-2-15-12(14)13-6-5-11(17-9-7-13)10-4-3-8-16-10/h3-4,8,11H,2,5-7,9H2,1H3.
What are the key properties of ethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
ethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate has a molecular weight of 271.41 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 90632758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).