tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate

C17H20BrNO2S — CID 86721581

IUPACtert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc3ccc(Br)cc3c2CC1
InChIInChI=1S/C17H20BrNO2S/c1-17(2,3)21-16(20)19-8-6-12-13-10-11(18)4-5-14(13)22-15(12)7-9-19/h4-5,10H,6-9H2,1-3H3
InChIKeyKBVYONUVVVHQTA-UHFFFAOYSA-N
MW382.32 g/mol
LogP5.00
Rot. Bonds

About tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate

tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate (PubChem CID 86721581) has the molecular formula C17H20BrNO2S and a molecular weight of 382.32 g/mol. Its IUPAC name is tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate
PubChem CID86721581
Molecular FormulaC17H20BrNO2S
Molecular Weight382.32 g/mol
Exact Mass381.04
IUPAC Nametert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc3ccc(Br)cc3c2CC1
InChIInChI=1S/C17H20BrNO2S/c1-17(2,3)21-16(20)19-8-6-12-13-10-11(18)4-5-14(13)22-15(12)7-9-19/h4-5,10H,6-9H2,1-3H3
InChIKeyKBVYONUVVVHQTA-UHFFFAOYSA-N
XLogP5.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 46513566
tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
CID 86721576
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate
CID 139415832
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid
CID 10834544
tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate
CID 117275355
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate?
The IUPAC name of tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate (CID 86721581) is tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate.
What is the SMILES notation for tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate?
The canonical SMILES for tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2sc3ccc(Br)cc3c2CC1.
What is the InChIKey of tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate?
The InChIKey is KBVYONUVVVHQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2S/c1-17(2,3)21-16(20)19-8-6-12-13-10-11(18)4-5-14(13)22-15(12)7-9-19/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate?
tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate has a molecular weight of 382.32 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate is sourced from PubChem (CID 86721581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).