ethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate

C17H18BrIO3S2 — CID 176920179

IUPACethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate
SMILESCC.O=C(OCCSI)c1cc2c(cc1Br)OCCc1ccsc1-2
InChIInChI=1S/C15H12BrIO3S2.C2H6/c16-12-8-13-11(7-10(12)15(18)20-4-6-22-17)14-9(1-3-19-13)2-5-21-14;1-2/h2,5,7-8H,1,3-4,6H2;1-2H3
InChIKeyDJYBGOSTJMGDOD-UHFFFAOYSA-N
MW541.27 g/mol
LogP6.38
Rot. Bonds4

About ethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate

ethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate (PubChem CID 176920179) has the molecular formula C17H18BrIO3S2 and a molecular weight of 541.27 g/mol. Its IUPAC name is ethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate.

Molecular Properties

Compound Nameethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate
PubChem CID176920179
Molecular FormulaC17H18BrIO3S2
Molecular Weight541.27 g/mol
Exact Mass539.89
IUPAC Nameethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate
SMILESCC.O=C(OCCSI)c1cc2c(cc1Br)OCCc1ccsc1-2
InChIInChI=1S/C15H12BrIO3S2.C2H6/c16-12-8-13-11(7-10(12)15(18)20-4-6-22-17)14-9(1-3-19-13)2-5-21-14;1-2/h2,5,7-8H,1,3-4,6H2;1-2H3
InChIKeyDJYBGOSTJMGDOD-UHFFFAOYSA-N
XLogP6.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.27
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-iodosulfanylethyl 8-(2-ethoxycarbonylcyclohexen-1-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate
CID 176920631
2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate
CID 176920108
methyl 3-[9-(2-iodosulfanylethoxycarbonyl)-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxylate
CID 176919999
4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
CID 90691180
tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane
CID 176919907
methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920125
tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide
CID 176920174
tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate
CID 176920581
3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid
CID 176920338
3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid
CID 176920489
2-hydroxyethyl 7-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 154708452
bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate
CID 58473536

Frequently Asked Questions

What is the IUPAC name of ethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate?
The IUPAC name of ethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate (CID 176920179) is ethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate.
What is the SMILES notation for ethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate?
The canonical SMILES for ethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate is CC.O=C(OCCSI)c1cc2c(cc1Br)OCCc1ccsc1-2.
What is the InChIKey of ethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate?
The InChIKey is DJYBGOSTJMGDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrIO3S2.C2H6/c16-12-8-13-11(7-10(12)15(18)20-4-6-22-17)14-9(1-3-19-13)2-5-21-14;1-2/h2,5,7-8H,1,3-4,6H2;1-2H3.
What are the key properties of ethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate?
ethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate has a molecular weight of 541.27 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-iodosulfanylethyl 8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate is sourced from PubChem (CID 176920179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).