5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid

C24H30N4O7S — CID 136671152

IUPAC5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid
SMILESCCOC(=O)C(=O)N1CC(CCc2sc(C(=O)O)cc2C)Cc2c1nc(NC(=O)C(C)(C)C)[nH]c2=O
InChIInChI=1S/C24H30N4O7S/c1-6-35-21(33)19(30)28-11-13(7-8-15-12(2)9-16(36-15)20(31)32)10-14-17(28)25-23(26-18(14)29)27-22(34)24(3,4)5/h9,13H,6-8,10-11H2,1-5H3,(H,31,32)(H2,25,26,27,29,34)
InChIKeyYTWBXEBSNUBRSO-UHFFFAOYSA-N
MW518.59 g/mol
LogP2.52
Rot. Bonds6

About 5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid

5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 136671152) has the molecular formula C24H30N4O7S and a molecular weight of 518.59 g/mol. Its IUPAC name is 5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid
PubChem CID136671152
Molecular FormulaC24H30N4O7S
Molecular Weight518.59 g/mol
Exact Mass518.18
IUPAC Name5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid
SMILESCCOC(=O)C(=O)N1CC(CCc2sc(C(=O)O)cc2C)Cc2c1nc(NC(=O)C(C)(C)C)[nH]c2=O
InChIInChI=1S/C24H30N4O7S/c1-6-35-21(33)19(30)28-11-13(7-8-15-12(2)9-16(36-15)20(31)32)10-14-17(28)25-23(26-18(14)29)27-22(34)24(3,4)5/h9,13H,6-8,10-11H2,1-5H3,(H,31,32)(H2,25,26,27,29,34)
InChIKeyYTWBXEBSNUBRSO-UHFFFAOYSA-N
XLogP2.52
TPSA158.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid with MolForge

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Related Compounds

diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate
CID 135985190
5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide
CID 135992025
diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate
CID 135474508
5-[2-[(6R)-2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid
CID 135467755
dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate
CID 135979286
2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide
CID 135493557
N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
CID 135467754
5-(cyclopropylmethylsulfamoyl)-4-methylthiophene-2-carboxylic acid
CID 71196416
diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate
CID 135480292
4-methyl-5-(2-methylpropyl)thiophene-2-carboxylic acid
CID 79989991
ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate
CID 10498557
N-(6-ethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
CID 154297432

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid (CID 136671152) is 5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid is CCOC(=O)C(=O)N1CC(CCc2sc(C(=O)O)cc2C)Cc2c1nc(NC(=O)C(C)(C)C)[nH]c2=O.
What is the InChIKey of 5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is YTWBXEBSNUBRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O7S/c1-6-35-21(33)19(30)28-11-13(7-8-15-12(2)9-16(36-15)20(31)32)10-14-17(28)25-23(26-18(14)29)27-22(34)24(3,4)5/h9,13H,6-8,10-11H2,1-5H3,(H,31,32)(H2,25,26,27,29,34).
What are the key properties of 5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid?
5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 518.59 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(2,2-dimethylpropanoylamino)-8-(2-ethoxy-2-oxoacetyl)-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 136671152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).