tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate

C25H26ClNO5S — CID 138687208

IUPACtert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate
SMILESCOc1cn(C(Cc2ccsc2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C25H26ClNO5S/c1-15(28)18-7-6-17(26)11-19(18)20-12-23(29)27(13-22(20)31-5)21(10-16-8-9-33-14-16)24(30)32-25(2,3)4/h6-9,11-14,21H,10H2,1-5H3
InChIKeyBEPAPXOUPHOTAP-UHFFFAOYSA-N
MW488.01 g/mol
LogP5.57
Rot. Bonds7

About tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate

tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate (PubChem CID 138687208) has the molecular formula C25H26ClNO5S and a molecular weight of 488.01 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate
PubChem CID138687208
Molecular FormulaC25H26ClNO5S
Molecular Weight488.01 g/mol
Exact Mass487.12
IUPAC Nametert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate
SMILESCOc1cn(C(Cc2ccsc2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C25H26ClNO5S/c1-15(28)18-7-6-17(26)11-19(18)20-12-23(29)27(13-22(20)31-5)21(10-16-8-9-33-14-16)24(30)32-25(2,3)4/h6-9,11-14,21H,10H2,1-5H3
InChIKeyBEPAPXOUPHOTAP-UHFFFAOYSA-N
XLogP5.57
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.01
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(4-chlorophenyl)-N-(4-methylphenyl)propanamide
CID 138656563
4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid
CID 157261062
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid
CID 158570272
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid
CID 152888685
tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
CID 118978470
4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(4-methylsulfonylphenyl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one
CID 158458924
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(4-methylphenyl)butanamide
CID 138656592
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid
CID 147272548
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid
CID 138656593
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid
CID 134323491
tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(5-methyl-1,2-oxazol-3-yl)propanoate
CID 118978540
4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one
CID 159809426

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate?
The IUPAC name of tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate (CID 138687208) is tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate?
The canonical SMILES for tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate is COc1cn(C(Cc2ccsc2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate?
The InChIKey is BEPAPXOUPHOTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5S/c1-15(28)18-7-6-17(26)11-19(18)20-12-23(29)27(13-22(20)31-5)21(10-16-8-9-33-14-16)24(30)32-25(2,3)4/h6-9,11-14,21H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate?
tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate has a molecular weight of 488.01 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-thiophen-3-ylpropanoate is sourced from PubChem (CID 138687208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).