(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate

C21H19N3O6S2 — CID 2402173

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCc1sc2nc(COC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H19N3O6S2/c1-12-13(2)31-20-18(12)19(25)23-17(24-20)11-30-21(26)14-5-7-16(8-6-14)32(27,28)22-10-15-4-3-9-29-15/h3-9,22H,10-11H2,1-2H3,(H,23,24,25)
InChIKeyWXYRDGOHPJNEEU-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.03
Rot. Bonds7

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate (PubChem CID 2402173) has the molecular formula C21H19N3O6S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
PubChem CID2402173
Molecular FormulaC21H19N3O6S2
Molecular Weight473.53 g/mol
Exact Mass473.07
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
SMILESCc1sc2nc(COC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H19N3O6S2/c1-12-13(2)31-20-18(12)19(25)23-17(24-20)11-30-21(26)14-5-7-16(8-6-14)32(27,28)22-10-15-4-3-9-29-15/h3-9,22H,10-11H2,1-2H3,(H,23,24,25)
InChIKeyWXYRDGOHPJNEEU-UHFFFAOYSA-N
XLogP3.03
TPSA131.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-hydroxybenzoate
CID 2394285
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 135729974
benzyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 7765854
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2115625
2-oxopropyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3292841
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-methoxy-4-methylbenzoate
CID 9474692
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3890109
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 16571358
4-[N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 4844536
4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 6218153
[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2550208
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate (CID 2402173) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate is Cc1sc2nc(COC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is WXYRDGOHPJNEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S2/c1-12-13(2)31-20-18(12)19(25)23-17(24-20)11-30-21(26)14-5-7-16(8-6-14)32(27,28)22-10-15-4-3-9-29-15/h3-9,22H,10-11H2,1-2H3,(H,23,24,25).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 473.53 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 2402173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).