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

C24H23N3O5S2 — CID 2419487

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C24H23N3O5S2/c1-4-27(18-10-6-5-7-11-18)34(30,31)19-12-8-9-17(13-19)24(29)32-14-20-25-22(28)21-15(2)16(3)33-23(21)26-20/h5-13H,4,14H2,1-3H3,(H,25,26,28)
InChIKeyOWYDJXVZAYREKI-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.17
Rot. Bonds7

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

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 2419487) has the molecular formula C24H23N3O5S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID2419487
Molecular FormulaC24H23N3O5S2
Molecular Weight497.60 g/mol
Exact Mass497.11
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C24H23N3O5S2/c1-4-27(18-10-6-5-7-11-18)34(30,31)19-12-8-9-17(13-19)24(29)32-14-20-25-22(28)21-15(2)16(3)33-23(21)26-20/h5-13H,4,14H2,1-3H3,(H,25,26,28)
InChIKeyOWYDJXVZAYREKI-UHFFFAOYSA-N
XLogP4.17
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2465488
ethyl 3-(4-(N,N-bis(2-methoxyethyl)sulfamoyl)benzamido)-5-phenylthiophene-2-carboxylate
CID 4048244
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2090656
Ethyl 2-({2-[methyl(phenylsulfonyl)amino]benzoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2211282
Ethyl 2-{[(3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)carbonyl]amino}benzoate
CID 16017694
ethyl 2-{[(3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}benzoate
CID 16017751
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 135697665
Ethyl 2-{3-[(3-fluorophenyl)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-amido}benzoate
CID 3629720
Methyl 2-[3-(2-ethoxyethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-amido]benzoate
CID 4065778
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
CID 4833946
Ethyl 4,5-dimethyl-2-{4-[methyl(phenyl)sulfamoyl]benzamido}thiophene-3-carboxylate
CID 23856509
(4-oxo-3H-quinazolin-2-yl)methyl 4-(dimethylsulfamoyl)benzoate
CID 135464878

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate (CID 2419487) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is OWYDJXVZAYREKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S2/c1-4-27(18-10-6-5-7-11-18)34(30,31)19-12-8-9-17(13-19)24(29)32-14-20-25-22(28)21-15(2)16(3)33-23(21)26-20/h5-13H,4,14H2,1-3H3,(H,25,26,28).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 497.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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 3-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2419487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).