4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide

C22H22N2O4S2 — CID 123267870

IUPAC4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide
SMILESCS(C)(=O)=Cc1cc(=S)c(O)c(CNc2ccc(-c3ccc(C(N)=O)cc3)cc2)o1
InChIInChI=1S/C22H22N2O4S2/c1-30(2,27)13-18-11-20(29)21(25)19(28-18)12-24-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22(23)26/h3-11,13,24-25H,12H2,1-2H3,(H2,23,26)
InChIKeyIGQCDZVZRFQGBX-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.79
Rot. Bonds6

About 4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide

4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide (PubChem CID 123267870) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide
PubChem CID123267870
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide
SMILESCS(C)(=O)=Cc1cc(=S)c(O)c(CNc2ccc(-c3ccc(C(N)=O)cc3)cc2)o1
InChIInChI=1S/C22H22N2O4S2/c1-30(2,27)13-18-11-20(29)21(25)19(28-18)12-24-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22(23)26/h3-11,13,24-25H,12H2,1-2H3,(H2,23,26)
InChIKeyIGQCDZVZRFQGBX-UHFFFAOYSA-N
XLogP3.79
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[(4-ethylphenyl)methylamino]-2-oxidanylidene-ethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 20888086
N-(4-{[(4-Ethylphenyl)methyl]carbamoyl}phenyl)-5,6-dihydro-1,4-oxathiine-2-carboxamide
CID 20954918
4-[4-[(3-hydroxy-6-methylsulfonyl-4-oxopyran-2-yl)methylamino]phenyl]-N-methylbenzamide
CID 178317875
4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
CID 118146960
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
CID 123164141
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-lambda4-sulfanyl]methyl]pyran-4-one
CID 123186220
4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide
CID 123195799
4-[4-[[3-Hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide
CID 123359285
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-propanoylphenyl)anilino]methyl]pyran-4-one
CID 123475103
2-[[4-(4-Butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
CID 123581640
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one
CID 123599928
4-[4-[[3-Hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide
CID 123663589

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide?
The IUPAC name of 4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide (CID 123267870) is 4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide.
What is the SMILES notation for 4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide?
The canonical SMILES for 4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide is CS(C)(=O)=Cc1cc(=S)c(O)c(CNc2ccc(-c3ccc(C(N)=O)cc3)cc2)o1.
What is the InChIKey of 4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide?
The InChIKey is IGQCDZVZRFQGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-30(2,27)13-18-11-20(29)21(25)19(28-18)12-24-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22(23)26/h3-11,13,24-25H,12H2,1-2H3,(H2,23,26).
What are the key properties of 4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide?
4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide has a molecular weight of 442.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide is sourced from PubChem (CID 123267870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).