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

C25H27N3O5S2 — CID 11785591

IUPAC2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESCCc1ccc(-c2ccc([C@@]3(CC(=O)NO)CCN(C(=O)c4ccccn4)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C25H27N3O5S2/c1-2-18-6-8-19(9-7-18)21-10-11-22(34-21)25(17-23(29)27-31)12-14-28(15-16-35(25,32)33)24(30)20-5-3-4-13-26-20/h3-11,13,31H,2,12,14-17H2,1H3,(H,27,29)/t25-/m0/s1
InChIKeyBXPYUSBFVZRLQT-VWLOTQADSA-N
MW513.64 g/mol
LogP3.42
Rot. Bonds6

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

2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide (PubChem CID 11785591) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide
PubChem CID11785591
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC Name2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESCCc1ccc(-c2ccc([C@@]3(CC(=O)NO)CCN(C(=O)c4ccccn4)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C25H27N3O5S2/c1-2-18-6-8-19(9-7-18)21-10-11-22(34-21)25(17-23(29)27-31)12-14-28(15-16-35(25,32)33)24(30)20-5-3-4-13-26-20/h3-11,13,31H,2,12,14-17H2,1H3,(H,27,29)/t25-/m0/s1
InChIKeyBXPYUSBFVZRLQT-VWLOTQADSA-N
XLogP3.42
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.42
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'}

Analyze 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide (CID 11785591) is 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide is CCc1ccc(-c2ccc([C@@]3(CC(=O)NO)CCN(C(=O)c4ccccn4)CCS3(=O)=O)s2)cc1.
What is the InChIKey of 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The InChIKey is BXPYUSBFVZRLQT-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-2-18-6-8-19(9-7-18)21-10-11-22(34-21)25(17-23(29)27-31)12-14-28(15-16-35(25,32)33)24(30)20-5-3-4-13-26-20/h3-11,13,31H,2,12,14-17H2,1H3,(H,27,29)/t25-/m0/s1.
What are the key properties of 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide has a molecular weight of 513.64 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-4-(pyridine-2-carbonyl)-1,4-thiazepan-7-yl]-N-hydroxyacetamide is sourced from PubChem (CID 11785591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).