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8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine

C30H25Br2NO3S2 — CID 158197436

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine
SMILESCN1CCC(=C2c3cc(Br)ccc3OCc3ccsc32)CC1.O=C1c2cc(Br)ccc2OCc2ccsc21
InChIInChI=1S/C18H18BrNOS.C12H7BrO2S/c1-20-7-4-12(5-8-20)17-15-10-14(19)2-3-16(15)21-11-13-6-9-22-18(13)17;13-8-1-2-10-9(5-8)11(14)12-7(6-15-10)3-4-16-12/h2-3,6,9-10H,4-5,7-8,11H2,1H3;1-5H,6H2
InChIKeyGAMVIUHOUUJLKN-UHFFFAOYSA-N
MW671.48 g/mol
LogP8.56
Rot. Bonds

About 8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine

8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine (PubChem CID 158197436) has the molecular formula C30H25Br2NO3S2 and a molecular weight of 671.48 g/mol. Its IUPAC name is 8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine.

Molecular Properties

Compound Name8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine
PubChem CID158197436
Molecular FormulaC30H25Br2NO3S2
Molecular Weight671.48 g/mol
Exact Mass668.96
IUPAC Name8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine
SMILESCN1CCC(=C2c3cc(Br)ccc3OCc3ccsc32)CC1.O=C1c2cc(Br)ccc2OCc2ccsc21
InChIInChI=1S/C18H18BrNOS.C12H7BrO2S/c1-20-7-4-12(5-8-20)17-15-10-14(19)2-3-16(15)21-11-13-6-9-22-18(13)17;13-8-1-2-10-9(5-8)11(14)12-7(6-15-10)3-4-16-12/h2-3,6,9-10H,4-5,7-8,11H2,1H3;1-5H,6H2
InChIKeyGAMVIUHOUUJLKN-UHFFFAOYSA-N
XLogP8.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.48
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine?
The IUPAC name of 8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine (CID 158197436) is 8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine.
What is the SMILES notation for 8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine?
The canonical SMILES for 8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine is CN1CCC(=C2c3cc(Br)ccc3OCc3ccsc32)CC1.O=C1c2cc(Br)ccc2OCc2ccsc21.
What is the InChIKey of 8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine?
The InChIKey is GAMVIUHOUUJLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNOS.C12H7BrO2S/c1-20-7-4-12(5-8-20)17-15-10-14(19)2-3-16(15)21-11-13-6-9-22-18(13)17;13-8-1-2-10-9(5-8)11(14)12-7(6-15-10)3-4-16-12/h2-3,6,9-10H,4-5,7-8,11H2,1H3;1-5H,6H2.
What are the key properties of 8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine?
8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine has a molecular weight of 671.48 g/mol, XLogP of 8.56, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine is sourced from PubChem (CID 158197436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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