N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide

C19H18N2O4S3 — CID 46908086

IUPACN,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide
SMILESCN(C)C(=O)CCSC1=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O4S3/c1-21(2)17(22)9-11-26-16-12-15(13-6-3-4-7-14(13)19(16)23)20-28(24,25)18-8-5-10-27-18/h3-8,10,12H,9,11H2,1-2H3/b20-15-
InChIKeyODPGLPBUVAETSJ-HKWRFOASSA-N
MW434.56 g/mol
LogP3.22
Rot. Bonds6

About N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide

N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide (PubChem CID 46908086) has the molecular formula C19H18N2O4S3 and a molecular weight of 434.56 g/mol. Its IUPAC name is N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide
PubChem CID46908086
Molecular FormulaC19H18N2O4S3
Molecular Weight434.56 g/mol
Exact Mass434.04
IUPAC NameN,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide
SMILESCN(C)C(=O)CCSC1=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O4S3/c1-21(2)17(22)9-11-26-16-12-15(13-6-3-4-7-14(13)19(16)23)20-28(24,25)18-8-5-10-27-18/h3-8,10,12H,9,11H2,1-2H3/b20-15-
InChIKeyODPGLPBUVAETSJ-HKWRFOASSA-N
XLogP3.22
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-hydroxyethylsulfanyl)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
CID 67330679
2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768788
2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one
CID 91438030
N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
CID 2391700
(NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
CID 6032979
2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6022733
2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768795
ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate
CID 46909447
N,N-dimethyl-N'-thiophen-2-ylsulfonylbenzenecarboximidamide
CID 75459336
3-[1-hydroxy-4-(methylamino)naphthalen-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 143924235
N,N-dimethyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 9111668
ethyl 2-phenyl-2-thiophen-2-ylsulfonylacetate
CID 106676969

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide?
The IUPAC name of N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide (CID 46908086) is N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide.
What is the SMILES notation for N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide?
The canonical SMILES for N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide is CN(C)C(=O)CCSC1=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc2C1=O.
What is the InChIKey of N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide?
The InChIKey is ODPGLPBUVAETSJ-HKWRFOASSA-N. The full InChI is InChI=1S/C19H18N2O4S3/c1-21(2)17(22)9-11-26-16-12-15(13-6-3-4-7-14(13)19(16)23)20-28(24,25)18-8-5-10-27-18/h3-8,10,12H,9,11H2,1-2H3/b20-15-.
What are the key properties of N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide?
N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide has a molecular weight of 434.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide is sourced from PubChem (CID 46908086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).