methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

C21H22N4O5S — CID 5205869

IUPACmethyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCCNC(=O)Cn1cnc2sc(C(=O)Nc3ccccc3C(=O)OC)c(C)c2c1=O
InChIInChI=1S/C21H22N4O5S/c1-4-9-22-15(26)10-25-11-23-19-16(20(25)28)12(2)17(31-19)18(27)24-14-8-6-5-7-13(14)21(29)30-3/h5-8,11H,4,9-10H2,1-3H3,(H,22,26)(H,24,27)
InChIKeyUFJKBLNZRWWSAH-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.33
Rot. Bonds7

About methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 5205869) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID5205869
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Namemethyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCCNC(=O)Cn1cnc2sc(C(=O)Nc3ccccc3C(=O)OC)c(C)c2c1=O
InChIInChI=1S/C21H22N4O5S/c1-4-9-22-15(26)10-25-11-23-19-16(20(25)28)12(2)17(31-19)18(27)24-14-8-6-5-7-13(14)21(29)30-3/h5-8,11H,4,9-10H2,1-3H3,(H,22,26)(H,24,27)
InChIKeyUFJKBLNZRWWSAH-UHFFFAOYSA-N
XLogP2.33
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 3445884
N-(2-methoxyphenyl)-5-methyl-3-[2-(2-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 1182133
N-(2-methoxyphenyl)-5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 1078301
2-methylpropyl 3-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40913726
N-(2-methoxyphenyl)-5-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23731476
5-methyl-N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 39071576
2-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 3669144
3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 1092096
3-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40913563
propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 2076457
3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40862663
3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 44640299

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (CID 5205869) is methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is CCCNC(=O)Cn1cnc2sc(C(=O)Nc3ccccc3C(=O)OC)c(C)c2c1=O.
What is the InChIKey of methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is UFJKBLNZRWWSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-4-9-22-15(26)10-25-11-23-19-16(20(25)28)12(2)17(31-19)18(27)24-14-8-6-5-7-13(14)21(29)30-3/h5-8,11H,4,9-10H2,1-3H3,(H,22,26)(H,24,27).
What are the key properties of methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 442.50 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-(propylamino)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 5205869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).