4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene

C12H18N2O4S2 — CID 114816444

IUPAC4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene
SMILESCOCCNS(=O)(=O)N(C)Cc1cc(C#CCO)cs1
InChIInChI=1S/C12H18N2O4S2/c1-14(20(16,17)13-5-7-18-2)9-12-8-11(10-19-12)4-3-6-15/h8,10,13,15H,5-7,9H2,1-2H3
InChIKeyKKAXVUCLQDASMH-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.00
Rot. Bonds7

About 4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene

4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene (PubChem CID 114816444) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene
PubChem CID114816444
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene
SMILESCOCCNS(=O)(=O)N(C)Cc1cc(C#CCO)cs1
InChIInChI=1S/C12H18N2O4S2/c1-14(20(16,17)13-5-7-18-2)9-12-8-11(10-19-12)4-3-6-15/h8,10,13,15H,5-7,9H2,1-2H3
InChIKeyKKAXVUCLQDASMH-UHFFFAOYSA-N
XLogP0.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-hydroxyprop-1-ynyl)-2-[[methyl(methylsulfamoyl)amino]methyl]thiophene
CID 114811900
3-[5-[(2-methoxyethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 114816456
ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate
CID 114465712
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide
CID 82842277
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide
CID 54984326
4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene
CID 114959540
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 60824267
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209897
1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene
CID 114811844
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 63246402
3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
CID 103209898
4-[5-[[2-ethoxyethyl(methyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 81062349

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene (CID 114816444) is 4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene is COCCNS(=O)(=O)N(C)Cc1cc(C#CCO)cs1.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene?
The InChIKey is KKAXVUCLQDASMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-14(20(16,17)13-5-7-18-2)9-12-8-11(10-19-12)4-3-6-15/h8,10,13,15H,5-7,9H2,1-2H3.
What are the key properties of 4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene?
4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene has a molecular weight of 318.42 g/mol, XLogP of 0.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene is sourced from PubChem (CID 114816444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).