2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide

C27H33N3O3S2 — CID 178090955

IUPAC2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide
SMILESCC(C)CC(NSc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2sc(/C=C/C(=O)NO)cc2c1
InChIInChI=1S/C27H33N3O3S2/c1-17(2)14-23(30-35-21-9-6-19(7-10-21)27(3,4)5)26(32)28-20-8-12-24-18(15-20)16-22(34-24)11-13-25(31)29-33/h6-13,15-17,23,30,33H,14H2,1-5H3,(H,28,32)(H,29,31)/b13-11+
InChIKeyCPADWQWWOAGLHI-ACCUITESSA-N
MW511.71 g/mol
LogP6.37
Rot. Bonds9

About 2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide

2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide (PubChem CID 178090955) has the molecular formula C27H33N3O3S2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide
PubChem CID178090955
Molecular FormulaC27H33N3O3S2
Molecular Weight511.71 g/mol
Exact Mass511.20
IUPAC Name2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide
SMILESCC(C)CC(NSc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2sc(/C=C/C(=O)NO)cc2c1
InChIInChI=1S/C27H33N3O3S2/c1-17(2)14-23(30-35-21-9-6-19(7-10-21)27(3,4)5)26(32)28-20-8-12-24-18(15-20)16-22(34-24)11-13-25(31)29-33/h6-13,15-17,23,30,33H,14H2,1-5H3,(H,28,32)(H,29,31)/b13-11+
InChIKeyCPADWQWWOAGLHI-ACCUITESSA-N
XLogP6.37
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide (CID 178090955) is 2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide is CC(C)CC(NSc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2sc(/C=C/C(=O)NO)cc2c1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide?
The InChIKey is CPADWQWWOAGLHI-ACCUITESSA-N. The full InChI is InChI=1S/C27H33N3O3S2/c1-17(2)14-23(30-35-21-9-6-19(7-10-21)27(3,4)5)26(32)28-20-8-12-24-18(15-20)16-22(34-24)11-13-25(31)29-33/h6-13,15-17,23,30,33H,14H2,1-5H3,(H,28,32)(H,29,31)/b13-11+.
What are the key properties of 2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide?
2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide has a molecular weight of 511.71 g/mol, XLogP of 6.37, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfanylamino]-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-benzothiophen-5-yl]-4-methylpentanamide is sourced from PubChem (CID 178090955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).