2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one

C27H27NO4S — CID 123186220

IUPAC2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one
SMILESC=S(C)Cc1cc(=O)c(O)c(CNc2ccc(C#Cc3ccc(C(=O)CCC)cc3)cc2)o1
InChIInChI=1S/C27H27NO4S/c1-4-5-24(29)21-12-8-19(9-13-21)6-7-20-10-14-22(15-11-20)28-17-26-27(31)25(30)16-23(32-26)18-33(2)3/h8-16,28,31H,2,4-5,17-18H2,1,3H3
InChIKeyNBONGPWLYZIFQY-UHFFFAOYSA-N
MW461.58 g/mol
LogP5.17
Rot. Bonds8

About 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one

2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one (PubChem CID 123186220) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one.

Molecular Properties

Compound Name2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one
PubChem CID123186220
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one
SMILESC=S(C)Cc1cc(=O)c(O)c(CNc2ccc(C#Cc3ccc(C(=O)CCC)cc3)cc2)o1
InChIInChI=1S/C27H27NO4S/c1-4-5-24(29)21-12-8-19(9-13-21)6-7-20-10-14-22(15-11-20)28-17-26-27(31)25(30)16-23(32-26)18-33(2)3/h8-16,28,31H,2,4-5,17-18H2,1,3H3
InChIKeyNBONGPWLYZIFQY-UHFFFAOYSA-N
XLogP5.17
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-[4-[[6-[[Dimethyl(oxo)-lambda6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide
CID 123267870
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
4-[4-[(6-Ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzamide
CID 123810304
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one
CID 123831760
1-[4-[4-[[3-Hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone
CID 123900951

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one?
The IUPAC name of 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one (CID 123186220) is 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one.
What is the SMILES notation for 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one?
The canonical SMILES for 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one is C=S(C)Cc1cc(=O)c(O)c(CNc2ccc(C#Cc3ccc(C(=O)CCC)cc3)cc2)o1.
What is the InChIKey of 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one?
The InChIKey is NBONGPWLYZIFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-4-5-24(29)21-12-8-19(9-13-21)6-7-20-10-14-22(15-11-20)28-17-26-27(31)25(30)16-23(32-26)18-33(2)3/h8-16,28,31H,2,4-5,17-18H2,1,3H3.
What are the key properties of 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one?
2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one has a molecular weight of 461.58 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-λ4-sulfanyl]methyl]pyran-4-one is sourced from PubChem (CID 123186220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).