methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

C19H19N3O4S — CID 1193699

IUPACmethyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)n1cnc2sc(C(=O)Nc3ccccc3C)c(C)c2c1=O
InChIInChI=1S/C19H19N3O4S/c1-10-7-5-6-8-13(10)21-16(23)15-11(2)14-17(27-15)20-9-22(18(14)24)12(3)19(25)26-4/h5-9,12H,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeyGXCFSNQCBSXBGX-GFCCVEGCSA-N
MW385.45 g/mol
LogP3.06
Rot. Bonds4

About methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 1193699) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID1193699
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Namemethyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)n1cnc2sc(C(=O)Nc3ccccc3C)c(C)c2c1=O
InChIInChI=1S/C19H19N3O4S/c1-10-7-5-6-8-13(10)21-16(23)15-11(2)14-17(27-15)20-9-22(18(14)24)12(3)19(25)26-4/h5-9,12H,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeyGXCFSNQCBSXBGX-GFCCVEGCSA-N
XLogP3.06
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1193718
(2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 1193704
(2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 6973493
5-methyl-3-[1-(4-methylanilino)-1-oxopropan-2-yl]-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4279036
N-(2,4-dimethylphenyl)-5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4088480
3-[1-(4-bromoanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 44639104
3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40858938
2-methylpropyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 7674325
2-phenylethyl 5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639502
3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23409712
3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409683
N-(2-methoxyphenyl)-5-methyl-3-[2-(2-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 1182133

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (CID 1193699) is methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is COC(=O)[C@@H](C)n1cnc2sc(C(=O)Nc3ccccc3C)c(C)c2c1=O.
What is the InChIKey of methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is GXCFSNQCBSXBGX-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-10-7-5-6-8-13(10)21-16(23)15-11(2)14-17(27-15)20-9-22(18(14)24)12(3)19(25)26-4/h5-9,12H,1-4H3,(H,21,23)/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 385.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 1193699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).