2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide

C27H30N2O6S2 — CID 142658306

IUPAC2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESCCc1ccc(-c2ccc(C3(CC(=O)NO)CCN(C(=O)c4ccccc4OC)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C27H30N2O6S2/c1-3-19-8-10-20(11-9-19)23-12-13-24(36-23)27(18-25(30)28-32)14-15-29(16-17-37(27,33)34)26(31)21-6-4-5-7-22(21)35-2/h4-13,32H,3,14-18H2,1-2H3,(H,28,30)
InChIKeyYENIYLGFLVNHLO-UHFFFAOYSA-N
MW542.68 g/mol
LogP4.04
Rot. Bonds7

About 2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide

2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide (PubChem CID 142658306) has the molecular formula C27H30N2O6S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
PubChem CID142658306
Molecular FormulaC27H30N2O6S2
Molecular Weight542.68 g/mol
Exact Mass542.15
IUPAC Name2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESCCc1ccc(-c2ccc(C3(CC(=O)NO)CCN(C(=O)c4ccccc4OC)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C27H30N2O6S2/c1-3-19-8-10-20(11-9-19)23-12-13-24(36-23)27(18-25(30)28-32)14-15-29(16-17-37(27,33)34)26(31)21-6-4-5-7-22(21)35-2/h4-13,32H,3,14-18H2,1-2H3,(H,28,30)
InChIKeyYENIYLGFLVNHLO-UHFFFAOYSA-N
XLogP4.04
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide (CID 142658306) is 2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide is CCc1ccc(-c2ccc(C3(CC(=O)NO)CCN(C(=O)c4ccccc4OC)CCS3(=O)=O)s2)cc1.
What is the InChIKey of 2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The InChIKey is YENIYLGFLVNHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6S2/c1-3-19-8-10-20(11-9-19)23-12-13-24(36-23)27(18-25(30)28-32)14-15-29(16-17-37(27,33)34)26(31)21-6-4-5-7-22(21)35-2/h4-13,32H,3,14-18H2,1-2H3,(H,28,30).
What are the key properties of 2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide has a molecular weight of 542.68 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-(4-ethylphenyl)thiophen-2-yl]-4-(2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide is sourced from PubChem (CID 142658306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).