2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C24H29BrN2O6S2 — CID 22276521

IUPAC2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESCc1ccccc1C(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(Br)s2)S(=O)(=O)CC1
InChIInChI=1S/C24H29BrN2O6S2/c1-17-6-2-3-7-18(17)23(29)27-12-11-24(35(30,31)15-13-27,19-9-10-20(25)34-19)16-21(28)26-33-22-8-4-5-14-32-22/h2-3,6-7,9-10,22H,4-5,8,11-16H2,1H3,(H,26,28)
InChIKeyZICPVFIHZULNDO-UHFFFAOYSA-N
MW585.54 g/mol
LogP3.94
Rot. Bonds6

About 2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 22276521) has the molecular formula C24H29BrN2O6S2 and a molecular weight of 585.54 g/mol. Its IUPAC name is 2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID22276521
Molecular FormulaC24H29BrN2O6S2
Molecular Weight585.54 g/mol
Exact Mass584.07
IUPAC Name2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESCc1ccccc1C(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(Br)s2)S(=O)(=O)CC1
InChIInChI=1S/C24H29BrN2O6S2/c1-17-6-2-3-7-18(17)23(29)27-12-11-24(35(30,31)15-13-27,19-9-10-20(25)34-19)16-21(28)26-33-22-8-4-5-14-32-22/h2-3,6-7,9-10,22H,4-5,8,11-16H2,1H3,(H,26,28)
InChIKeyZICPVFIHZULNDO-UHFFFAOYSA-N
XLogP3.94
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22277034
2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276974
9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate
CID 23401999
2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 23402027
2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 10211247
2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276855
2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 23402080
2-[7-[5-(3-aminophenyl)thiophen-2-yl]-4-benzoyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276469
2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 10167658
2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 23402026
2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276902
2-[7-[4-(4-ethylphenoxy)phenyl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276787

Frequently Asked Questions

What is the IUPAC name of 2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (CID 22276521) is 2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is Cc1ccccc1C(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(Br)s2)S(=O)(=O)CC1.
What is the InChIKey of 2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is ZICPVFIHZULNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O6S2/c1-17-6-2-3-7-18(17)23(29)27-12-11-24(35(30,31)15-13-27,19-9-10-20(25)34-19)16-21(28)26-33-22-8-4-5-14-32-22/h2-3,6-7,9-10,22H,4-5,8,11-16H2,1H3,(H,26,28).
What are the key properties of 2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 585.54 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 22276521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).