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

C19H20N2O5S — CID 2106368

IUPACethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(Cc3ccc(OC)c(OC)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H20N2O5S/c1-5-26-19(23)16-10(2)15-17(22)20-14(21-18(15)27-16)9-11-6-7-12(24-3)13(8-11)25-4/h6-8H,5,9H2,1-4H3,(H,20,21,22)
InChIKeyIOSIAHQUXVYMEP-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.08
Rot. Bonds6

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

ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2106368) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2106368
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Nameethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(Cc3ccc(OC)c(OC)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H20N2O5S/c1-5-26-19(23)16-10(2)15-17(22)20-14(21-18(15)27-16)9-11-6-7-12(24-3)13(8-11)25-4/h6-8H,5,9H2,1-4H3,(H,20,21,22)
InChIKeyIOSIAHQUXVYMEP-UHFFFAOYSA-N
XLogP3.08
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 631160
dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1222858
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate
CID 2394800
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 16017749
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-{[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetyl]amino}butanamide
CID 16193222
N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 24818003
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 44402938
2-(3-iodo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125742367
5-(3-Iodo-4,5-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 125999179
ethyl 3-{[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]amino}-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 135470860
11-Acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 162647655
Ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 162654420

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2106368) is ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(Cc3ccc(OC)c(OC)c3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IOSIAHQUXVYMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-5-26-19(23)16-10(2)15-17(22)20-14(21-18(15)27-16)9-11-6-7-12(24-3)13(8-11)25-4/h6-8H,5,9H2,1-4H3,(H,20,21,22).
What are the key properties of ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2106368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).