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

C11H15NO2S2 — CID 155511200

IUPACmethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESCOC(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C11H15NO2S2/c1-14-11(13)12-5-4-10(16-8-6-12)9-3-2-7-15-9/h2-3,7,10H,4-6,8H2,1H3
InChIKeyGTUMUZDXWXZZSA-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.99
Rot. Bonds1

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

methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (PubChem CID 155511200) has the molecular formula C11H15NO2S2 and a molecular weight of 257.38 g/mol. Its IUPAC name is methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
PubChem CID155511200
Molecular FormulaC11H15NO2S2
Molecular Weight257.38 g/mol
Exact Mass257.05
IUPAC Namemethyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESCOC(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C11H15NO2S2/c1-14-11(13)12-5-4-10(16-8-6-12)9-3-2-7-15-9/h2-3,7,10H,4-6,8H2,1H3
InChIKeyGTUMUZDXWXZZSA-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-(Thiophen-2-yl)-1,4-thiazepan-4-yl]ethan-1-one
CID 90632626
Ethyl 7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632758
Ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 155549741
ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 100042081
methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 145714287
1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one
CID 145714288
methyl N-methyl-N-(1-thiophen-2-ylethyl)carbamate
CID 115575425
2,2,2-trifluoroethyl N-methyl-N-(2-thiophen-2-ylethyl)carbamate
CID 79039712
2,2,2-trifluoroethyl N-methyl-N-(1-thiophen-2-ylpropan-2-yl)carbamate
CID 79487370
3,3,3-Trifluoro-1-(7-(thiophen-2-yl)-1,4-thiazepan-4-yl)propan-1-one
CID 90632885
3,3,3-trifluoro-1-[(7S)-7-thiophen-2-yl-1,4-thiazepan-4-yl]propan-1-one
CID 100042601
3,3,3-trifluoro-1-[(7R)-7-thiophen-2-yl-1,4-thiazepan-4-yl]propan-1-one
CID 100042604

Frequently Asked Questions

What is the IUPAC name of methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The IUPAC name of methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (CID 155511200) is methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The canonical SMILES for methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is COC(=O)N1CCSC(c2cccs2)CC1.
What is the InChIKey of methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The InChIKey is GTUMUZDXWXZZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S2/c1-14-11(13)12-5-4-10(16-8-6-12)9-3-2-7-15-9/h2-3,7,10H,4-6,8H2,1H3.
What are the key properties of methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate has a molecular weight of 257.38 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 155511200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).