2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide

C24H32N2O4S2 — CID 87977785

IUPAC2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESCCc1ccc(-c2ccc([C@@]3(CC(=O)NO)CCN(/C=C/C(C)C)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C24H32N2O4S2/c1-4-19-5-7-20(8-6-19)21-9-10-22(31-21)24(17-23(27)25-28)12-14-26(13-11-18(2)3)15-16-32(24,29)30/h5-11,13,18,28H,4,12,14-17H2,1-3H3,(H,25,27)/b13-11+/t24-/m0/s1
InChIKeyFQRYKPWCLDKYQO-CWSBKQHBSA-N
MW476.66 g/mol
LogP4.36
Rot. Bonds7

About 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide

2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide (PubChem CID 87977785) has the molecular formula C24H32N2O4S2 and a molecular weight of 476.66 g/mol. Its IUPAC name is 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
PubChem CID87977785
Molecular FormulaC24H32N2O4S2
Molecular Weight476.66 g/mol
Exact Mass476.18
IUPAC Name2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESCCc1ccc(-c2ccc([C@@]3(CC(=O)NO)CCN(/C=C/C(C)C)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C24H32N2O4S2/c1-4-19-5-7-20(8-6-19)21-9-10-22(31-21)24(17-23(27)25-28)12-14-26(13-11-18(2)3)15-16-32(24,29)30/h5-11,13,18,28H,4,12,14-17H2,1-3H3,(H,25,27)/b13-11+/t24-/m0/s1
InChIKeyFQRYKPWCLDKYQO-CWSBKQHBSA-N
XLogP4.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide (CID 87977785) is 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide is CCc1ccc(-c2ccc([C@@]3(CC(=O)NO)CCN(/C=C/C(C)C)CCS3(=O)=O)s2)cc1.
What is the InChIKey of 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The InChIKey is FQRYKPWCLDKYQO-CWSBKQHBSA-N. The full InChI is InChI=1S/C24H32N2O4S2/c1-4-19-5-7-20(8-6-19)21-9-10-22(31-21)24(17-23(27)25-28)12-14-26(13-11-18(2)3)15-16-32(24,29)30/h5-11,13,18,28H,4,12,14-17H2,1-3H3,(H,25,27)/b13-11+/t24-/m0/s1.
What are the key properties of 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide has a molecular weight of 476.66 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-[5-(4-ethylphenyl)thiophen-2-yl]-4-[(E)-3-methylbut-1-enyl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide is sourced from PubChem (CID 87977785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).