3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate

C24H25ClN3O2S2- — CID 173499557

IUPAC3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate
SMILESCCN(CC)CC(N)=C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(S(=O)[O-])c2)s1
InChIInChI=1S/C24H26ClN3O2S2/c1-3-28(4-2)16-18(26)15-22(27-21-11-6-5-10-20(21)25)24-13-12-23(31-24)17-8-7-9-19(14-17)32(29)30/h5-15H,3-4,16,26H2,1-2H3,(H,29,30)/p-1/b18-15?,27-22+
InChIKeyNHPORNJNRWLKKL-HSXHCGONSA-M
MW487.07 g/mol
LogP5.61
Rot. Bonds9

About 3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate

3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate (PubChem CID 173499557) has the molecular formula C24H25ClN3O2S2- and a molecular weight of 487.07 g/mol. Its IUPAC name is 3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate.

Molecular Properties

Compound Name3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate
PubChem CID173499557
Molecular FormulaC24H25ClN3O2S2-
Molecular Weight487.07 g/mol
Exact Mass486.11
IUPAC Name3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate
SMILESCCN(CC)CC(N)=C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(S(=O)[O-])c2)s1
InChIInChI=1S/C24H26ClN3O2S2/c1-3-28(4-2)16-18(26)15-22(27-21-11-6-5-10-20(21)25)24-13-12-23(31-24)17-8-7-9-19(14-17)32(29)30/h5-15H,3-4,16,26H2,1-2H3,(H,29,30)/p-1/b18-15?,27-22+
InChIKeyNHPORNJNRWLKKL-HSXHCGONSA-M
XLogP5.61
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.07
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-(2-chlorophenyl)imino-5-[5-(3-fluorophenyl)thiophen-2-yl]-2-methylpent-3-en-2-ol
CID 173499578
4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine
CID 173499482
3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid
CID 173499477
4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine
CID 173499532
1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol
CID 173499512
N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine
CID 90922193
(Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
CID 59633082
1-[5-(3-fluorophenyl)thiophen-2-yl]butan-1-one
CID 43154048
(Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine
CID 59633200
5-[3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 72914641
ethane;(2E)-2-[[5-(3-methylsulfinylphenyl)thiophen-2-yl]methylhydrazinylidene]propanoyl chloride
CID 143385767
1-[5-(3-chlorophenyl)thiophen-2-yl]ethanone
CID 4190812

Frequently Asked Questions

What is the IUPAC name of 3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate?
The IUPAC name of 3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate (CID 173499557) is 3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate.
What is the SMILES notation for 3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate?
The canonical SMILES for 3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate is CCN(CC)CC(N)=C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(S(=O)[O-])c2)s1.
What is the InChIKey of 3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate?
The InChIKey is NHPORNJNRWLKKL-HSXHCGONSA-M. The full InChI is InChI=1S/C24H26ClN3O2S2/c1-3-28(4-2)16-18(26)15-22(27-21-11-6-5-10-20(21)25)24-13-12-23(31-24)17-8-7-9-19(14-17)32(29)30/h5-15H,3-4,16,26H2,1-2H3,(H,29,30)/p-1/b18-15?,27-22+.
What are the key properties of 3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate?
3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate has a molecular weight of 487.07 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate is sourced from PubChem (CID 173499557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).