tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate

C16H24BrNO2S — CID 58293805

IUPACtert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate
SMILESCc1cc(Br)sc1C1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24BrNO2S/c1-11-10-13(17)21-14(11)12-6-5-8-18(9-7-12)15(19)20-16(2,3)4/h10,12H,5-9H2,1-4H3
InChIKeyPNQKUCPTYSTARU-UHFFFAOYSA-N
MW374.34 g/mol
LogP5.32
Rot. Bonds1

About tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate

tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate (PubChem CID 58293805) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate
PubChem CID58293805
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC Nametert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate
SMILESCc1cc(Br)sc1C1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24BrNO2S/c1-11-10-13(17)21-14(11)12-6-5-8-18(9-7-12)15(19)20-16(2,3)4/h10,12H,5-9H2,1-4H3
InChIKeyPNQKUCPTYSTARU-UHFFFAOYSA-N
XLogP5.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.34
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-bromo-4H,5H,6H,7H,8H-thieno[3,2-c]azepine-5-carboxylate
CID 138040895
7-(5-Bromo-2-thienyl)-4-tert-butoxycarbonylperhydro-1,4-thiazepine
CID 22276386
Ethyl 2-bromo-4,5,7,8-tetrahydro-6H-thieno[2,3-d]azepine-6-carboxylate
CID 57354995
Tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate
CID 58179516
ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate
CID 58293752
ethyl 2-bromo-7,8-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate
CID 58293758
Tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate
CID 58293787
ethyl 2-bromo-7-ethyl-7,8-dihydro-4H-thieno[2,3-d]azepine-6(5H)-carboxylate
CID 58293804
Tert-butyl 4-(5-bromo-2-methylthiophen-3-yl)piperidine-1-carboxylate
CID 58293817
Tert-butyl 3-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate
CID 58293821
Ethyl 2-bromo-7-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 58293847
2-Bromo-4-methyl-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 58945257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate (CID 58293805) is tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate is Cc1cc(Br)sc1C1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate?
The InChIKey is PNQKUCPTYSTARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-11-10-13(17)21-14(11)12-6-5-8-18(9-7-12)15(19)20-16(2,3)4/h10,12H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate?
tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate has a molecular weight of 374.34 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate is sourced from PubChem (CID 58293805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).