5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione

C16H16FN3O5S — CID 119104423

IUPAC5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)[nH]c1=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C16H16FN3O5S/c17-12-4-2-1-3-10(12)13-5-6-20(7-8-26(13,24)25)15(22)11-9-18-16(23)19-14(11)21/h1-4,9,13H,5-8H2,(H2,18,19,21,23)
InChIKeyZAEYZPKXXCNOJI-UHFFFAOYSA-N
MW381.39 g/mol
LogP0.20
Rot. Bonds2

About 5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione

5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 119104423) has the molecular formula C16H16FN3O5S and a molecular weight of 381.39 g/mol. Its IUPAC name is 5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID119104423
Molecular FormulaC16H16FN3O5S
Molecular Weight381.39 g/mol
Exact Mass381.08
IUPAC Name5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)[nH]c1=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C16H16FN3O5S/c17-12-4-2-1-3-10(12)13-5-6-20(7-8-26(13,24)25)15(22)11-9-18-16(23)19-14(11)21/h1-4,9,13H,5-8H2,(H2,18,19,21,23)
InChIKeyZAEYZPKXXCNOJI-UHFFFAOYSA-N
XLogP0.20
TPSA120.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
CID 129357971
3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 121192500
(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192323
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 121192306
1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
CID 121192259
3,3,3-trifluoro-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]propan-1-one
CID 121192496
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 121021581
[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 129357671
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone
CID 121192906
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 129356377
2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192548

Frequently Asked Questions

What is the IUPAC name of 5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione (CID 119104423) is 5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione is O=C(c1c[nH]c(=O)[nH]c1=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of 5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is ZAEYZPKXXCNOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O5S/c17-12-4-2-1-3-10(12)13-5-6-20(7-8-26(13,24)25)15(22)11-9-18-16(23)19-14(11)21/h1-4,9,13H,5-8H2,(H2,18,19,21,23).
What are the key properties of 5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione?
5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 381.39 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 119104423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).