[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone

C16H16INO2S — CID 90632289

IUPAC[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C16H16INO2S/c17-13-4-1-3-12(11-13)16(19)18-7-6-15(21-10-8-18)14-5-2-9-20-14/h1-5,9,11,15H,6-8,10H2
InChIKeyCBEDKZIXLNLURX-UHFFFAOYSA-N
MW413.28 g/mol
LogP4.20
Rot. Bonds2

About [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone (PubChem CID 90632289) has the molecular formula C16H16INO2S and a molecular weight of 413.28 g/mol. Its IUPAC name is [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone.

Molecular Properties

Compound Name[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone
PubChem CID90632289
Molecular FormulaC16H16INO2S
Molecular Weight413.28 g/mol
Exact Mass412.99
IUPAC Name[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C16H16INO2S/c17-13-4-1-3-12(11-13)16(19)18-7-6-15(21-10-8-18)14-5-2-9-20-14/h1-5,9,11,15H,6-8,10H2
InChIKeyCBEDKZIXLNLURX-UHFFFAOYSA-N
XLogP4.20
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
CID 90632150
[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 124671082
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-iodophenyl)methanone
CID 90632143
3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 90632074
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
(2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 72720400
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878776
(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878861
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
CID 90632059
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266

Frequently Asked Questions

What is the IUPAC name of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone?
The IUPAC name of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone (CID 90632289) is [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone.
What is the SMILES notation for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone?
The canonical SMILES for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone is O=C(c1cccc(I)c1)N1CCSC(c2ccco2)CC1.
What is the InChIKey of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone?
The InChIKey is CBEDKZIXLNLURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INO2S/c17-13-4-1-3-12(11-13)16(19)18-7-6-15(21-10-8-18)14-5-2-9-20-14/h1-5,9,11,15H,6-8,10H2.
What are the key properties of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone?
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone has a molecular weight of 413.28 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone is sourced from PubChem (CID 90632289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).