3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene

C22H30N4O4S4 — CID 159615133

IUPAC3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene
SMILESCCc1csc2ccccc12.CN(C)S(N)(=O)=O.CN(Cc1csc2ccccc12)S(N)(=O)=O
InChIInChI=1S/C10H12N2O2S2.C10H10S.C2H8N2O2S/c1-12(16(11,13)14)6-8-7-15-10-5-3-2-4-9(8)10;1-2-8-7-11-10-6-4-3-5-9(8)10;1-4(2)7(3,5)6/h2-5,7H,6H2,1H3,(H2,11,13,14);3-7H,2H2,1H3;1-2H3,(H2,3,5,6)
InChIKeyMNEOHKGHNJTOHP-UHFFFAOYSA-N
MW542.77 g/mol
LogP3.75
Rot. Bonds5

About 3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene

3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene (PubChem CID 159615133) has the molecular formula C22H30N4O4S4 and a molecular weight of 542.77 g/mol. Its IUPAC name is 3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene
PubChem CID159615133
Molecular FormulaC22H30N4O4S4
Molecular Weight542.77 g/mol
Exact Mass542.11
IUPAC Name3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene
SMILESCCc1csc2ccccc12.CN(C)S(N)(=O)=O.CN(Cc1csc2ccccc12)S(N)(=O)=O
InChIInChI=1S/C10H12N2O2S2.C10H10S.C2H8N2O2S/c1-12(16(11,13)14)6-8-7-15-10-5-3-2-4-9(8)10;1-2-8-7-11-10-6-4-3-5-9(8)10;1-4(2)7(3,5)6/h2-5,7H,6H2,1H3,(H2,11,13,14);3-7H,2H2,1H3;1-2H3,(H2,3,5,6)
InChIKeyMNEOHKGHNJTOHP-UHFFFAOYSA-N
XLogP3.75
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.77
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene with MolForge

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Related Compounds

ethane;3-ethyl-1-benzothiophene;bis(3-methyl-1-benzothiophene)
CID 142901816
tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate
CID 68983618
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
N-(1-benzothiophen-3-ylmethyl)-2,2,2-trifluoro-N-methylethanamine
CID 115257994
2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 63737039
N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
CID 115172418
N-(1-benzothiophen-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 75414970
2-amino-N-(1-benzothiophen-3-ylmethyl)-N-methyl-4-methylsulfonylbutanamide
CID 119956414
1-amino-N-(1-benzothiophen-3-ylmethyl)-N-methylcyclopentane-1-carboxamide
CID 119281546
4-amino-N-(1-benzothiophen-3-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559866
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 63737038

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene?
The IUPAC name of 3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene (CID 159615133) is 3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene.
What is the SMILES notation for 3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene?
The canonical SMILES for 3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene is CCc1csc2ccccc12.CN(C)S(N)(=O)=O.CN(Cc1csc2ccccc12)S(N)(=O)=O.
What is the InChIKey of 3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene?
The InChIKey is MNEOHKGHNJTOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S2.C10H10S.C2H8N2O2S/c1-12(16(11,13)14)6-8-7-15-10-5-3-2-4-9(8)10;1-2-8-7-11-10-6-4-3-5-9(8)10;1-4(2)7(3,5)6/h2-5,7H,6H2,1H3,(H2,11,13,14);3-7H,2H2,1H3;1-2H3,(H2,3,5,6).
What are the key properties of 3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene?
3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene has a molecular weight of 542.77 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene is sourced from PubChem (CID 159615133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).