[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone

C16H16FNOS2 — CID 90630207

IUPAC[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C16H16FNOS2/c17-14-4-2-1-3-13(14)15-5-7-18(8-10-21-15)16(19)12-6-9-20-11-12/h1-4,6,9,11,15H,5,7-8,10H2
InChIKeyAQOXFZZUQWTIAY-UHFFFAOYSA-N
MW321.44 g/mol
LogP4.21
Rot. Bonds2

About [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone

[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone (PubChem CID 90630207) has the molecular formula C16H16FNOS2 and a molecular weight of 321.44 g/mol. Its IUPAC name is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
PubChem CID90630207
Molecular FormulaC16H16FNOS2
Molecular Weight321.44 g/mol
Exact Mass321.07
IUPAC Name[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C16H16FNOS2/c17-14-4-2-1-3-13(14)15-5-7-18(8-10-21-15)16(19)12-6-9-20-11-12/h1-4,6,9,11,15H,5,7-8,10H2
InChIKeyAQOXFZZUQWTIAY-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone
CID 90630265
2,1,3-benzothiadiazol-5-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630217
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
CID 90630246
4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one
CID 90630245
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 90630307
(2,4-dimethyl-1,3-thiazol-5-yl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630179
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
[2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630266

Frequently Asked Questions

What is the IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone?
The IUPAC name of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone (CID 90630207) is [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone?
The InChIKey is AQOXFZZUQWTIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS2/c17-14-4-2-1-3-13(14)15-5-7-18(8-10-21-15)16(19)12-6-9-20-11-12/h1-4,6,9,11,15H,5,7-8,10H2.
What are the key properties of [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone?
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone has a molecular weight of 321.44 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 90630207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).