tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate

C14H21NO4S2 — CID 121191531

IUPACtert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C14H21NO4S2/c1-14(2,3)19-13(16)15-7-6-12(11-5-4-9-20-11)21(17,18)10-8-15/h4-5,9,12H,6-8,10H2,1-3H3
InChIKeyAXGPWIYPTKXDGT-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.84
Rot. Bonds1

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

tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (PubChem CID 121191531) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
PubChem CID121191531
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Nametert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C14H21NO4S2/c1-14(2,3)19-13(16)15-7-6-12(11-5-4-9-20-11)21(17,18)10-8-15/h4-5,9,12H,6-8,10H2,1-3H3
InChIKeyAXGPWIYPTKXDGT-UHFFFAOYSA-N
XLogP2.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
3-chloro-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2,2-dimethylpropan-1-one
CID 121191370
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 121191363
methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate
CID 129356872
[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
CID 129357176
tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
CID 22276436
3-cyclopentyl-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 121191360
N-[2-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 129356596
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-propylpentan-1-one
CID 121191356
(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191385
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-methylphenyl)methanone
CID 121191372
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-methylphenoxy)ethanone
CID 121191434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (CID 121191531) is tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The InChIKey is AXGPWIYPTKXDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-14(2,3)19-13(16)15-7-6-12(11-5-4-9-20-11)21(17,18)10-8-15/h4-5,9,12H,6-8,10H2,1-3H3.
What are the key properties of tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 121191531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).