[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C19H16N4O4S — CID 40804436

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2sc(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C19H16N4O4S/c1-9-14-17(25)21-11(3)22-18(14)28-15(9)19(26)27-10(2)16(24)23-13-6-4-12(8-20)5-7-13/h4-7,10H,1-3H3,(H,23,24)(H,21,22,25)/t10-/m1/s1
InChIKeyRGZNDVFBLZHYAL-SNVBAGLBSA-N
MW396.43 g/mol
LogP2.66
Rot. Bonds4

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40804436) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID40804436
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2sc(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C19H16N4O4S/c1-9-14-17(25)21-11(3)22-18(14)28-15(9)19(26)27-10(2)16(24)23-13-6-4-12(8-20)5-7-13/h4-7,10H,1-3H3,(H,23,24)(H,21,22,25)/t10-/m1/s1
InChIKeyRGZNDVFBLZHYAL-SNVBAGLBSA-N
XLogP2.66
TPSA124.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate 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

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 18097378
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504822
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18078089
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950114
[2-(4-ethylanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625490
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7563079
[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 46796403
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211340
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 43023326
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717178
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 40804436) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1nc2sc(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)c(C)c2c(=O)[nH]1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RGZNDVFBLZHYAL-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-9-14-17(25)21-11(3)22-18(14)28-15(9)19(26)27-10(2)16(24)23-13-6-4-12(8-20)5-7-13/h4-7,10H,1-3H3,(H,23,24)(H,21,22,25)/t10-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 396.43 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40804436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).