N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide

C16H13NO4S3 — CID 67330679

IUPACN-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
SMILESO=C1C(SCCO)=CC(=NS(=O)(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C16H13NO4S3/c18-7-9-22-14-10-13(11-4-1-2-5-12(11)16(14)19)17-24(20,21)15-6-3-8-23-15/h1-6,8,10,18H,7,9H2
InChIKeyKBSQFOJCQRAEIP-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.73
Rot. Bonds5

About N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide

N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide (PubChem CID 67330679) has the molecular formula C16H13NO4S3 and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
PubChem CID67330679
Molecular FormulaC16H13NO4S3
Molecular Weight379.48 g/mol
Exact Mass379.00
IUPAC NameN-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
SMILESO=C1C(SCCO)=CC(=NS(=O)(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C16H13NO4S3/c18-7-9-22-14-10-13(11-4-1-2-5-12(11)16(14)19)17-24(20,21)15-6-3-8-23-15/h1-6,8,10,18H,7,9H2
InChIKeyKBSQFOJCQRAEIP-UHFFFAOYSA-N
XLogP2.73
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide 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 N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide?
The IUPAC name of N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide (CID 67330679) is N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide is O=C1C(SCCO)=CC(=NS(=O)(=O)c2cccs2)c2ccccc21.
What is the InChIKey of N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide?
The InChIKey is KBSQFOJCQRAEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S3/c18-7-9-22-14-10-13(11-4-1-2-5-12(11)16(14)19)17-24(20,21)15-6-3-8-23-15/h1-6,8,10,18H,7,9H2.
What are the key properties of N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide?
N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide has a molecular weight of 379.48 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 67330679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).