(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate

C25H24N2O4S — CID 2105806

IUPAC(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C25H24N2O4S/c1-2-3-7-14-30-19-12-10-18(11-13-19)25(29)31-15-21-26-23(28)22-20(16-32-24(22)27-21)17-8-5-4-6-9-17/h4-6,8-13,16H,2-3,7,14-15H2,1H3,(H,26,27,28)
InChIKeyKNFQRWGLTMODIF-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.58
Rot. Bonds9

About (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate

(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate (PubChem CID 2105806) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate.

Molecular Properties

Compound Name(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate
PubChem CID2105806
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C25H24N2O4S/c1-2-3-7-14-30-19-12-10-18(11-13-19)25(29)31-15-21-26-23(28)22-20(16-32-24(22)27-21)17-8-5-4-6-9-17/h4-6,8-13,16H,2-3,7,14-15H2,1H3,(H,26,27,28)
InChIKeyKNFQRWGLTMODIF-UHFFFAOYSA-N
XLogP5.58
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.58
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

(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate
CID 7535943
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-butoxybenzoate
CID 135787483
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate
CID 2450184
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16571328
N-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 60540506
2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11842406
5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 4254273
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24681456
(2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide
CID 40813038
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839501
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate?
The IUPAC name of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate (CID 2105806) is (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate.
What is the SMILES notation for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate?
The canonical SMILES for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1.
What is the InChIKey of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate?
The InChIKey is KNFQRWGLTMODIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-2-3-7-14-30-19-12-10-18(11-13-19)25(29)31-15-21-26-23(28)22-20(16-32-24(22)27-21)17-8-5-4-6-9-17/h4-6,8-13,16H,2-3,7,14-15H2,1H3,(H,26,27,28).
What are the key properties of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate?
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate has a molecular weight of 448.54 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate is sourced from PubChem (CID 2105806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).