tert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate

C14H22BrNO4S2 — CID 141041770

IUPACtert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Br)s2)S(O)(O)CC1
InChIInChI=1S/C14H22BrNO4S2/c1-14(2,3)20-13(17)16-7-6-11(22(18,19)9-8-16)10-4-5-12(15)21-10/h4-5,11,18-19H,6-9H2,1-3H3/t11-/m0/s1
InChIKeyNOYACERUAMSYRA-NSHDSACASA-N
MW412.37 g/mol
LogP4.94
Rot. Bonds1

About tert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate

tert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate (PubChem CID 141041770) has the molecular formula C14H22BrNO4S2 and a molecular weight of 412.37 g/mol. Its IUPAC name is tert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate
PubChem CID141041770
Molecular FormulaC14H22BrNO4S2
Molecular Weight412.37 g/mol
Exact Mass411.02
IUPAC Nametert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Br)s2)S(O)(O)CC1
InChIInChI=1S/C14H22BrNO4S2/c1-14(2,3)20-13(17)16-7-6-11(22(18,19)9-8-16)10-4-5-12(15)21-10/h4-5,11,18-19H,6-9H2,1-3H3/t11-/m0/s1
InChIKeyNOYACERUAMSYRA-NSHDSACASA-N
XLogP4.94
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate?
The IUPAC name of tert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate (CID 141041770) is tert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate?
The canonical SMILES for tert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Br)s2)S(O)(O)CC1.
What is the InChIKey of tert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate?
The InChIKey is NOYACERUAMSYRA-NSHDSACASA-N. The full InChI is InChI=1S/C14H22BrNO4S2/c1-14(2,3)20-13(17)16-7-6-11(22(18,19)9-8-16)10-4-5-12(15)21-10/h4-5,11,18-19H,6-9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate?
tert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate has a molecular weight of 412.37 g/mol, XLogP of 4.94, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-(5-bromothiophen-2-yl)-1,1-dihydroxy-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 141041770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).