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

C18H17N3O4S — CID 4991098

IUPACethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1sc2nc(C)[nH]c(=O)c2c1C
InChIInChI=1S/C18H17N3O4S/c1-4-25-18(24)11-7-5-6-8-12(11)21-16(23)14-9(2)13-15(22)19-10(3)20-17(13)26-14/h5-8H,4H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeyBYLLGKLPHLKIII-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.03
Rot. Bonds4

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

ethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate (PubChem CID 4991098) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate
PubChem CID4991098
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Nameethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1sc2nc(C)[nH]c(=O)c2c1C
InChIInChI=1S/C18H17N3O4S/c1-4-25-18(24)11-7-5-6-8-12(11)21-16(23)14-9(2)13-15(22)19-10(3)20-17(13)26-14/h5-8H,4H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeyBYLLGKLPHLKIII-UHFFFAOYSA-N
XLogP3.03
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(2-methoxyphenyl)-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28867954
2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 82064986
ethyl 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 110503013
(2-methoxyphenyl)methyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625370
[2-(N-ethylanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625560
N-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 39084644
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
[2-(4-ethylanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625490
methyl 3-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 46254739
ethyl 5-methyl-2-[(1S)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7247427
ethyl 5-methyl-2-[(1R)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7247426

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate (CID 4991098) is ethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1sc2nc(C)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate?
The InChIKey is BYLLGKLPHLKIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-4-25-18(24)11-7-5-6-8-12(11)21-16(23)14-9(2)13-15(22)19-10(3)20-17(13)26-14/h5-8H,4H2,1-3H3,(H,21,23)(H,19,20,22).
What are the key properties of ethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate?
ethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate has a molecular weight of 371.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate is sourced from PubChem (CID 4991098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).