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

C25H23N3O4S — CID 1191771

IUPACbenzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCC[C@@H](C(=O)OCc1ccccc1)n1cnc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O
InChIInChI=1S/C25H23N3O4S/c1-3-19(25(31)32-14-17-10-6-4-7-11-17)28-15-26-23-20(24(28)30)16(2)21(33-23)22(29)27-18-12-8-5-9-13-18/h4-13,15,19H,3,14H2,1-2H3,(H,27,29)/t19-/m0/s1
InChIKeyFUCJOCZGRDLLGO-IBGZPJMESA-N
MW461.54 g/mol
LogP4.71
Rot. Bonds7

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

benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate (PubChem CID 1191771) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
PubChem CID1191771
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Namebenzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCC[C@@H](C(=O)OCc1ccccc1)n1cnc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O
InChIInChI=1S/C25H23N3O4S/c1-3-19(25(31)32-14-17-10-6-4-7-11-17)28-15-26-23-20(24(28)30)16(2)21(33-23)22(29)27-18-12-8-5-9-13-18/h4-13,15,19H,3,14H2,1-2H3,(H,27,29)/t19-/m0/s1
InChIKeyFUCJOCZGRDLLGO-IBGZPJMESA-N
XLogP4.71
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1078269
benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 4525479
2-methylpropyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 7674325
3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 44638658
ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 20997989
benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 731227
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
ethyl (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1193718
3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499662
3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 40842387
5-methyl-4-oxo-3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 44640263
benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638190

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate?
The IUPAC name of benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate (CID 1191771) is benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate.
What is the SMILES notation for benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate?
The canonical SMILES for benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate is CC[C@@H](C(=O)OCc1ccccc1)n1cnc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O.
What is the InChIKey of benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate?
The InChIKey is FUCJOCZGRDLLGO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-3-19(25(31)32-14-17-10-6-4-7-11-17)28-15-26-23-20(24(28)30)16(2)21(33-23)22(29)27-18-12-8-5-9-13-18/h4-13,15,19H,3,14H2,1-2H3,(H,27,29)/t19-/m0/s1.
What are the key properties of benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate?
benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate has a molecular weight of 461.54 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate is sourced from PubChem (CID 1191771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).