ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate

C17H16N2O3S — CID 59298640

IUPACethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2sc(C)c(Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C17H16N2O3S/c1-3-22-17(21)14-18-15(20)13-12(10(2)23-16(13)19-14)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,18,19,20)
InChIKeyAURXVFLTDXFIIK-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.06
Rot. Bonds4

About ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate

ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (PubChem CID 59298640) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
PubChem CID59298640
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Nameethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2sc(C)c(Cc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C17H16N2O3S/c1-3-22-17(21)14-18-15(20)13-12(10(2)23-16(13)19-14)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,18,19,20)
InChIKeyAURXVFLTDXFIIK-UHFFFAOYSA-N
XLogP3.06
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59652342
ethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 68663388
2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 59652388
ethyl 4-oxo-6-phenyl-3H-thieno[3,2-d]pyrimidine-2-carboxylate
CID 135518168
5-benzyl-6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 25101195
ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298610
ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 58103676
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 3469800
ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate
CID 59298245
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 3949602
ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (CID 59298640) is ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc2sc(C)c(Cc3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is AURXVFLTDXFIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-22-17(21)14-18-15(20)13-12(10(2)23-16(13)19-14)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 59298640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).