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

C19H16N4O4S — CID 18097378

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2sc(C(=O)OC(C)C(=O)Nc3cccc(C#N)c3)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)23-13-6-4-5-12(7-13)8-20/h4-7,10H,1-3H3,(H,23,24)(H,21,22,25)
InChIKeyNOIPSGIAIIPMHT-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.66
Rot. Bonds4

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

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 18097378) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID18097378
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2sc(C(=O)OC(C)C(=O)Nc3cccc(C#N)c3)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)23-13-6-4-5-12(7-13)8-20/h4-7,10H,1-3H3,(H,23,24)(H,21,22,25)
InChIKeyNOIPSGIAIIPMHT-UHFFFAOYSA-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 [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 40804436
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7505193
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504758
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391469
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717129
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531358
N-(3-cyanophenyl)-2,4-dimethyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136669999
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 18097378) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1nc2sc(C(=O)OC(C)C(=O)Nc3cccc(C#N)c3)c(C)c2c(=O)[nH]1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NOIPSGIAIIPMHT-UHFFFAOYSA-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)23-13-6-4-5-12(7-13)8-20/h4-7,10H,1-3H3,(H,23,24)(H,21,22,25).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
[1-(3-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 [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 18097378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).