[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone

C16H15F2NOS2 — CID 90631702

IUPAC[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H15F2NOS2/c17-11-3-4-13(18)12(10-11)14-5-6-19(7-9-22-14)16(20)15-2-1-8-21-15/h1-4,8,10,14H,5-7,9H2
InChIKeyYKTJFUSBUCOVIN-UHFFFAOYSA-N
MW339.43 g/mol
LogP4.35
Rot. Bonds2

About [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone (PubChem CID 90631702) has the molecular formula C16H15F2NOS2 and a molecular weight of 339.43 g/mol. Its IUPAC name is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
PubChem CID90631702
Molecular FormulaC16H15F2NOS2
Molecular Weight339.43 g/mol
Exact Mass339.06
IUPAC Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H15F2NOS2/c17-11-3-4-13(18)12(10-11)14-5-6-19(7-9-22-14)16(20)15-2-1-8-21-15/h1-4,8,10,14H,5-7,9H2
InChIKeyYKTJFUSBUCOVIN-UHFFFAOYSA-N
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90631895
[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 100741192
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 90631580
7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90631907
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
CID 90631750
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile
CID 90631757
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone
CID 90631778
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90631563
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2-ethoxyphenyl)methanone
CID 90631640
N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90631925
2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631623
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613

Frequently Asked Questions

What is the IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone (CID 90631702) is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone?
The InChIKey is YKTJFUSBUCOVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NOS2/c17-11-3-4-13(18)12(10-11)14-5-6-19(7-9-22-14)16(20)15-2-1-8-21-15/h1-4,8,10,14H,5-7,9H2.
What are the key properties of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone?
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone has a molecular weight of 339.43 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 90631702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).