2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C25H25N3O3S — CID 24552792

IUPAC2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cccc(OCCCNC(=O)c2sc3nc(Cc4ccccc4)[nH]c(=O)c3c2C)c1
InChIInChI=1S/C25H25N3O3S/c1-16-8-6-11-19(14-16)31-13-7-12-26-24(30)22-17(2)21-23(29)27-20(28-25(21)32-22)15-18-9-4-3-5-10-18/h3-6,8-11,14H,7,12-13,15H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyVPNFFNGSCIOSHW-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.39
Rot. Bonds8

About 2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24552792) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID24552792
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cccc(OCCCNC(=O)c2sc3nc(Cc4ccccc4)[nH]c(=O)c3c2C)c1
InChIInChI=1S/C25H25N3O3S/c1-16-8-6-11-19(14-16)31-13-7-12-26-24(30)22-17(2)21-23(29)27-20(28-25(21)32-22)15-18-9-4-3-5-10-18/h3-6,8-11,14H,7,12-13,15H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyVPNFFNGSCIOSHW-UHFFFAOYSA-N
XLogP4.39
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-N-(2-benzylsulfanylethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24548258
2-benzyl-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 27166756
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 43019059
2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24551791
2-benzyl-5-methyl-4-oxo-N-(1H-1,2,4-triazol-5-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 30865222
2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28890372
2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28888388
2-benzyl-N-[(3-chlorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24545211
2-benzyl-N-[1-(2-methoxyphenyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24544935
2-benzyl-5-methyl-4-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24551317
2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868337

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 24552792) is 2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1cccc(OCCCNC(=O)c2sc3nc(Cc4ccccc4)[nH]c(=O)c3c2C)c1.
What is the InChIKey of 2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VPNFFNGSCIOSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-16-8-6-11-19(14-16)31-13-7-12-26-24(30)22-17(2)21-23(29)27-20(28-25(21)32-22)15-18-9-4-3-5-10-18/h3-6,8-11,14H,7,12-13,15H2,1-2H3,(H,26,30)(H,27,28,29).
What are the key properties of 2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24552792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).