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

C24H28BrClN2O7S2 — CID 22276974

IUPAC2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(Br)s2)S(=O)(=O)CC1
InChIInChI=1S/C24H28BrClN2O7S2/c1-33-18-14-16(26)5-6-17(18)23(30)28-10-9-24(37(31,32)13-11-28,19-7-8-20(25)36-19)15-21(29)27-35-22-4-2-3-12-34-22/h5-8,14,22H,2-4,9-13,15H2,1H3,(H,27,29)
InChIKeyOYHAOVFRUXLCAY-UHFFFAOYSA-N
MW635.99 g/mol
LogP4.29
Rot. Bonds7

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

2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 22276974) has the molecular formula C24H28BrClN2O7S2 and a molecular weight of 635.99 g/mol. Its IUPAC name is 2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID22276974
Molecular FormulaC24H28BrClN2O7S2
Molecular Weight635.99 g/mol
Exact Mass634.02
IUPAC Name2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(Br)s2)S(=O)(=O)CC1
InChIInChI=1S/C24H28BrClN2O7S2/c1-33-18-14-16(26)5-6-17(18)23(30)28-10-9-24(37(31,32)13-11-28,19-7-8-20(25)36-19)15-21(29)27-35-22-4-2-3-12-34-22/h5-8,14,22H,2-4,9-13,15H2,1H3,(H,27,29)
InChIKeyOYHAOVFRUXLCAY-UHFFFAOYSA-N
XLogP4.29
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.99
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide with MolForge

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Related Compounds

2-[4-(4-chloro-2-methoxybenzoyl)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22277040
2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276521
7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 22277122
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-[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
N-(oxan-2-yloxy)-2-[(7S)-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-4-(thiophene-2-carbonyl)-1,4-thiazepan-7-yl]acetamide
CID 23402047
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
2-[7-[4-(4-chlorophenoxy)phenyl]-4-(dimethylsulfamoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 87976866
2-[1,1-dioxo-7-(4-phenoxyphenyl)-4-(pyrazine-2-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276651
N-benzyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-7-[5-[4-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 22276779
1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63144862

Frequently Asked Questions

What is the IUPAC name of 2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 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) is 2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-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-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is COc1cc(Cl)ccc1C(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(Br)s2)S(=O)(=O)CC1.
What is the InChIKey of 2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is OYHAOVFRUXLCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN2O7S2/c1-33-18-14-16(26)5-6-17(18)23(30)28-10-9-24(37(31,32)13-11-28,19-7-8-20(25)36-19)15-21(29)27-35-22-4-2-3-12-34-22/h5-8,14,22H,2-4,9-13,15H2,1H3,(H,27,29).
What are the key properties of 2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 635.99 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 22276974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).