N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide

C17H17NO4S3 — CID 10135329

IUPACN-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide
SMILESCc1ccsc1[C@@H](CS(=O)(=O)Cc1ccc2sccc2c1)N(O)C=O
InChIInChI=1S/C17H17NO4S3/c1-12-4-6-24-17(12)15(18(20)11-19)10-25(21,22)9-13-2-3-16-14(8-13)5-7-23-16/h2-8,11,15,20H,9-10H2,1H3/t15-/m1/s1
InChIKeyNFCFSRSTULJYNU-OAHLLOKOSA-N
MW395.53 g/mol
LogP3.77
Rot. Bonds7

About N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide

N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide (PubChem CID 10135329) has the molecular formula C17H17NO4S3 and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide
PubChem CID10135329
Molecular FormulaC17H17NO4S3
Molecular Weight395.53 g/mol
Exact Mass395.03
IUPAC NameN-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide
SMILESCc1ccsc1[C@@H](CS(=O)(=O)Cc1ccc2sccc2c1)N(O)C=O
InChIInChI=1S/C17H17NO4S3/c1-12-4-6-24-17(12)15(18(20)11-19)10-25(21,22)9-13-2-3-16-14(8-13)5-7-23-16/h2-8,11,15,20H,9-10H2,1H3/t15-/m1/s1
InChIKeyNFCFSRSTULJYNU-OAHLLOKOSA-N
XLogP3.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.77
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-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide?
The IUPAC name of N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide (CID 10135329) is N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide?
The canonical SMILES for N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide is Cc1ccsc1[C@@H](CS(=O)(=O)Cc1ccc2sccc2c1)N(O)C=O.
What is the InChIKey of N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide?
The InChIKey is NFCFSRSTULJYNU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17NO4S3/c1-12-4-6-24-17(12)15(18(20)11-19)10-25(21,22)9-13-2-3-16-14(8-13)5-7-23-16/h2-8,11,15,20H,9-10H2,1H3/t15-/m1/s1.
What are the key properties of N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide?
N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide has a molecular weight of 395.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide is sourced from PubChem (CID 10135329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).