N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide

C20H25N3O3S2 — CID 142097833

IUPACN-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide
SMILESCCCCn1nc([C@@H](CS(=O)Cc2ccc3sccc3c2)N(O)C=O)cc1C
InChIInChI=1S/C20H25N3O3S2/c1-3-4-8-22-15(2)10-18(21-22)19(23(25)14-24)13-28(26)12-16-5-6-20-17(11-16)7-9-27-20/h5-7,9-11,14,19,25H,3-4,8,12-13H2,1-2H3/t19-,28?/m1/s1
InChIKeyHHROSOQTLVGTQT-OJQMSQGESA-N
MW419.57 g/mol
LogP4.04
Rot. Bonds10

About N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide

N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide (PubChem CID 142097833) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide
PubChem CID142097833
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC NameN-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide
SMILESCCCCn1nc([C@@H](CS(=O)Cc2ccc3sccc3c2)N(O)C=O)cc1C
InChIInChI=1S/C20H25N3O3S2/c1-3-4-8-22-15(2)10-18(21-22)19(23(25)14-24)13-28(26)12-16-5-6-20-17(11-16)7-9-27-20/h5-7,9-11,14,19,25H,3-4,8,12-13H2,1-2H3/t19-,28?/m1/s1
InChIKeyHHROSOQTLVGTQT-OJQMSQGESA-N
XLogP4.04
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide?
The IUPAC name of N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide (CID 142097833) is N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide?
The canonical SMILES for N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide is CCCCn1nc([C@@H](CS(=O)Cc2ccc3sccc3c2)N(O)C=O)cc1C.
What is the InChIKey of N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide?
The InChIKey is HHROSOQTLVGTQT-OJQMSQGESA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-3-4-8-22-15(2)10-18(21-22)19(23(25)14-24)13-28(26)12-16-5-6-20-17(11-16)7-9-27-20/h5-7,9-11,14,19,25H,3-4,8,12-13H2,1-2H3/t19-,28?/m1/s1.
What are the key properties of N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide?
N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide has a molecular weight of 419.57 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide is sourced from PubChem (CID 142097833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).