ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate

C20H21N3O4S — CID 1078269

IUPACethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCCOC(=O)[C@H](CC)n1cnc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O
InChIInChI=1S/C20H21N3O4S/c1-4-14(20(26)27-5-2)23-11-21-18-15(19(23)25)12(3)16(28-18)17(24)22-13-9-7-6-8-10-13/h6-11,14H,4-5H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyXHAVKZMMVAYUEO-AWEZNQCLSA-N
MW399.47 g/mol
LogP3.53
Rot. Bonds6

About ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate

ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate (PubChem CID 1078269) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
PubChem CID1078269
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCCOC(=O)[C@H](CC)n1cnc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O
InChIInChI=1S/C20H21N3O4S/c1-4-14(20(26)27-5-2)23-11-21-18-15(19(23)25)12(3)16(28-18)17(24)22-13-9-7-6-8-10-13/h6-11,14H,4-5H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyXHAVKZMMVAYUEO-AWEZNQCLSA-N
XLogP3.53
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1191771
2-methylpropyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 7674325
ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 20997989
3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 44638658
ethyl (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1193718
benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 4525479
ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
CID 731327
5-methyl-4-oxo-3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 44640263
3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499662
methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1193699
3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxo-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 6617397
3-(2-ethoxyethyl)-5-methyl-4-oxo-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479751

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate?
The IUPAC name of ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate (CID 1078269) is ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate.
What is the SMILES notation for ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate?
The canonical SMILES for ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate is CCOC(=O)[C@H](CC)n1cnc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O.
What is the InChIKey of ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate?
The InChIKey is XHAVKZMMVAYUEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-14(20(26)27-5-2)23-11-21-18-15(19(23)25)12(3)16(28-18)17(24)22-13-9-7-6-8-10-13/h6-11,14H,4-5H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate?
ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate has a molecular weight of 399.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate is sourced from PubChem (CID 1078269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).