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

C20H16N2O4S — CID 7535534

IUPAC(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c(C)o1
InChIInChI=1S/C20H16N2O4S/c1-11-8-14(12(2)26-11)20(24)25-9-16-21-18(23)17-15(10-27-19(17)22-16)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,21,22,23)
InChIKeyBKHGGZPWZSEGMR-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.22
Rot. Bonds4

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

(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate (PubChem CID 7535534) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
PubChem CID7535534
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c(C)o1
InChIInChI=1S/C20H16N2O4S/c1-11-8-14(12(2)26-11)20(24)25-9-16-21-18(23)17-15(10-27-19(17)22-16)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,21,22,23)
InChIKeyBKHGGZPWZSEGMR-UHFFFAOYSA-N
XLogP4.22
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate with MolForge

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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-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate
CID 2105806
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 135787482
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate
CID 2450184
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 2120541
2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11842406
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
(5-phenyl-1,3-oxazol-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 8861226
[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
CID 9380851
ethyl (2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetate
CID 40854555
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
2-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602625

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate (CID 7535534) is (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c(C)o1.
What is the InChIKey of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate?
The InChIKey is BKHGGZPWZSEGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-11-8-14(12(2)26-11)20(24)25-9-16-21-18(23)17-15(10-27-19(17)22-16)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,21,22,23).
What are the key properties of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate?
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate has a molecular weight of 380.43 g/mol, XLogP of 4.22, 4 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 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 7535534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).