N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C24H24N4O2S — CID 46300164

IUPACN-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCc1ccc(NC(=O)c2sc3ncn(Cc4ccncc4)c(=O)c3c2C)cc1
InChIInChI=1S/C24H24N4O2S/c1-3-4-5-17-6-8-19(9-7-17)27-22(29)21-16(2)20-23(31-21)26-15-28(24(20)30)14-18-10-12-25-13-11-18/h6-13,15H,3-5,14H2,1-2H3,(H,27,29)
InChIKeyXXKOAEMCGQVXRM-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.80
Rot. Bonds7

About N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46300164) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46300164
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC NameN-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCc1ccc(NC(=O)c2sc3ncn(Cc4ccncc4)c(=O)c3c2C)cc1
InChIInChI=1S/C24H24N4O2S/c1-3-4-5-17-6-8-19(9-7-17)27-22(29)21-16(2)20-23(31-21)26-15-28(24(20)30)14-18-10-12-25-13-11-18/h6-13,15H,3-5,14H2,1-2H3,(H,27,29)
InChIKeyXXKOAEMCGQVXRM-UHFFFAOYSA-N
XLogP4.80
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499662
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3551376
N-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23966738
3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 40842387
ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 110502787
N-(3-fluoro-4-methylphenyl)-5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 23911887
N-(3-chlorophenyl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 15992768
3-[2-(diethylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22330612
3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4199776
N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5046536
3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110498093

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 46300164) is N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is CCCCc1ccc(NC(=O)c2sc3ncn(Cc4ccncc4)c(=O)c3c2C)cc1.
What is the InChIKey of N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XXKOAEMCGQVXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-3-4-5-17-6-8-19(9-7-17)27-22(29)21-16(2)20-23(31-21)26-15-28(24(20)30)14-18-10-12-25-13-11-18/h6-13,15H,3-5,14H2,1-2H3,(H,27,29).
What are the key properties of N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46300164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).