2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C23H29FN2O7S3 — CID 22276686

IUPAC2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESCS(=O)(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(-c3ccc(F)cc3)s2)S(=O)(=O)CC1
InChIInChI=1S/C23H29FN2O7S3/c1-35(28,29)26-12-11-23(36(30,31)15-13-26,16-21(27)25-33-22-4-2-3-14-32-22)20-10-9-19(34-20)17-5-7-18(24)8-6-17/h5-10,22H,2-4,11-16H2,1H3,(H,25,27)
InChIKeyGGMMBGVTJURGIR-UHFFFAOYSA-N
MW560.69 g/mol
LogP2.79
Rot. Bonds7

About 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 22276686) has the molecular formula C23H29FN2O7S3 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID22276686
Molecular FormulaC23H29FN2O7S3
Molecular Weight560.69 g/mol
Exact Mass560.11
IUPAC Name2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESCS(=O)(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(-c3ccc(F)cc3)s2)S(=O)(=O)CC1
InChIInChI=1S/C23H29FN2O7S3/c1-35(28,29)26-12-11-23(36(30,31)15-13-26,16-21(27)25-33-22-4-2-3-14-32-22)20-10-9-19(34-20)17-5-7-18(24)8-6-17/h5-10,22H,2-4,11-16H2,1H3,(H,25,27)
InChIKeyGGMMBGVTJURGIR-UHFFFAOYSA-N
XLogP2.79
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (CID 22276686) is 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is CS(=O)(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(-c3ccc(F)cc3)s2)S(=O)(=O)CC1.
What is the InChIKey of 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is GGMMBGVTJURGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O7S3/c1-35(28,29)26-12-11-23(36(30,31)15-13-26,16-21(27)25-33-22-4-2-3-14-32-22)20-10-9-19(34-20)17-5-7-18(24)8-6-17/h5-10,22H,2-4,11-16H2,1H3,(H,25,27).
What are the key properties of 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 560.69 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 22276686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).