(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone

C15H15FN2O3S2 — CID 121021492

IUPAC(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C15H15FN2O3S2/c16-12-10-17-5-3-11(12)15(19)18-6-4-14(13-2-1-8-22-13)23(20,21)9-7-18/h1-3,5,8,10,14H,4,6-7,9H2
InChIKeyAZOHDGKBGMNQKK-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.28
Rot. Bonds2

About (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone

(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone (PubChem CID 121021492) has the molecular formula C15H15FN2O3S2 and a molecular weight of 354.43 g/mol. Its IUPAC name is (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone
PubChem CID121021492
Molecular FormulaC15H15FN2O3S2
Molecular Weight354.43 g/mol
Exact Mass354.05
IUPAC Name(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C15H15FN2O3S2/c16-12-10-17-5-3-11(12)15(19)18-6-4-14(13-2-1-8-22-13)23(20,21)9-7-18/h1-3,5,8,10,14H,4,6-7,9H2
InChIKeyAZOHDGKBGMNQKK-UHFFFAOYSA-N
XLogP2.28
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
CID 129357176
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone
CID 121191418
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone
CID 119104309
(5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357064
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-(2-fluorophenyl)ethanone
CID 121191536
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone
CID 121191476
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-[3-(4-fluorophenoxy)phenyl]methanone
CID 119104305
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191419
[(1S)-cyclohex-3-en-1-yl]-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357536
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
(3-fluoro-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 64950699
(6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191611

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone?
The IUPAC name of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone (CID 121021492) is (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone?
The canonical SMILES for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone is O=C(c1ccncc1F)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone?
The InChIKey is AZOHDGKBGMNQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S2/c16-12-10-17-5-3-11(12)15(19)18-6-4-14(13-2-1-8-22-13)23(20,21)9-7-18/h1-3,5,8,10,14H,4,6-7,9H2.
What are the key properties of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone?
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone has a molecular weight of 354.43 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 121021492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).