3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C25H25N3O3S — CID 110499662

IUPAC3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2sc3ncn(Cc4ccccc4)c(=O)c3c2C)cc1
InChIInChI=1S/C25H25N3O3S/c1-3-4-14-31-20-12-10-19(11-13-20)27-23(29)22-17(2)21-24(32-22)26-16-28(25(21)30)15-18-8-6-5-7-9-18/h5-13,16H,3-4,14-15H2,1-2H3,(H,27,29)
InChIKeyPSESIRJQLXSZDN-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.25
Rot. Bonds8

About 3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110499662) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110499662
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2sc3ncn(Cc4ccccc4)c(=O)c3c2C)cc1
InChIInChI=1S/C25H25N3O3S/c1-3-4-14-31-20-12-10-19(11-13-20)27-23(29)22-17(2)21-24(32-22)26-16-28(25(21)30)15-18-8-6-5-7-9-18/h5-13,16H,3-4,14-15H2,1-2H3,(H,27,29)
InChIKeyPSESIRJQLXSZDN-UHFFFAOYSA-N
XLogP5.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40828625
N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46300164
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-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4518303
3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 40842387
3-(2-ethoxyethyl)-5-methyl-4-oxo-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479751
3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 110499715
3-benzyl-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122793
3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxo-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 6617397
3-benzyl-N-butan-2-yl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496488
3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3551376

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 110499662) is 3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is CCCCOc1ccc(NC(=O)c2sc3ncn(Cc4ccccc4)c(=O)c3c2C)cc1.
What is the InChIKey of 3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PSESIRJQLXSZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-3-4-14-31-20-12-10-19(11-13-20)27-23(29)22-17(2)21-24(32-22)26-16-28(25(21)30)15-18-8-6-5-7-9-18/h5-13,16H,3-4,14-15H2,1-2H3,(H,27,29).
What are the key properties of 3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110499662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).